| 1 | c*********************************************************************** |
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| 2 | subroutine NLTE_leedat |
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| 3 | |
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| 4 | c reads planetary and molecular parameters |
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| 5 | |
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| 6 | c jan 98 malv first version |
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| 7 | c jul 2011 malv+fgg adapted to LMD-MGCM |
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| 8 | c*********************************************************************** |
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| 9 | |
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| 10 | implicit none |
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| 11 | |
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| 12 | include 'datafile.h' |
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| 13 | include 'nlte_paramdef.h' |
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| 14 | include 'nlte_commons.h' |
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| 15 | |
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| 16 | |
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| 17 | c local variables |
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| 18 | integer i,j, k,lun1, lun2 |
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| 19 | integer :: ib = 0 |
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| 20 | integer isot |
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| 21 | character isotcode*2 |
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| 22 | character ibcode1*1 |
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| 23 | |
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| 24 | c formats |
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| 25 | 132 format (i2) |
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| 26 | 101 format(i1) |
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| 27 | c*********************************************************************** |
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| 28 | |
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| 29 | lun1 = 1 |
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| 30 | lun2 = 2 |
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| 31 | |
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| 32 | do k=1,nisot |
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| 33 | ! encode (2,132,isotcode) indexisot(k) |
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| 34 | write (isotcode,132) indexisot(k) |
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| 35 | open (lun1, |
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| 36 | @ file=trim(datafile)//'/NLTEDAT/enelow'//isotcode//'.dat', |
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| 37 | @ status='old') |
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| 38 | open (lun2, |
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| 39 | @ file=trim(datafile)//'/NLTEDAT/deltanu'//isotcode//'.dat', |
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| 40 | @ status='old') |
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| 41 | read (lun1,*) |
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| 42 | read (lun2,*) |
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| 43 | read (lun1,*) (elow(k,i), i=1,nb) |
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| 44 | read (lun2,*) (deltanu(k,i), i=1,nb) |
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| 45 | close (lun1) |
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| 46 | close (lun2) |
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| 47 | end do |
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| 48 | |
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| 49 | |
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| 50 | c Call to rhist |
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| 51 | |
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| 52 | hfile1='hid' |
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| 53 | ! if (ib.eq.13 .or. ib.eq.14 ) hfile1 = dirspec//'his' |
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| 54 | if (ib.eq.13 .or. ib.eq.14 ) hfile1 = 'his' |
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| 55 | |
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| 56 | ib=1 |
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| 57 | do isot=1,4 |
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| 58 | c Cases 1,2,3,4 |
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| 59 | if (isot.eq.1) hisfile = hfile1//'26-1.dat' |
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| 60 | if (isot.eq.2) hisfile = hfile1//'28-1.dat' |
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| 61 | if (isot.eq.3) hisfile = hfile1//'36-1.dat' |
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| 62 | if (isot.eq.4) hisfile = hfile1//'27-1.dat' |
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| 63 | call rhist(1.0) |
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| 64 | if (isot.eq.1) then !Case 1 |
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| 65 | mm_c1=mm |
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| 66 | nbox_c1=nbox |
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| 67 | tmin_c1=tmin |
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| 68 | tmax_c1=tmax |
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| 69 | do i=1,nbox_max |
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| 70 | no_c1(i)=no(i) |
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| 71 | dist_c1(i)=dist(i) |
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| 72 | do j=1,nhist |
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| 73 | sk1_c1(j,i)=sk1(j,i) |
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| 74 | xls1_c1(j,i)=xls1(j,i) |
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| 75 | xln1_c1(j,i)=xln1(j,i) |
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| 76 | xld1_c1(j,i)=xld1(j,i) |
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| 77 | enddo |
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| 78 | enddo |
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| 79 | do j=1,nhist |
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| 80 | thist_c1(j)=thist(j) |
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| 81 | enddo |
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| 82 | else if(isot.eq.2) then !Case 2 |
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| 83 | mm_c2=mm |
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| 84 | nbox_c2=nbox |
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| 85 | tmin_c2=tmin |
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| 86 | tmax_c2=tmax |
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| 87 | do i=1,nbox_max |
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| 88 | no_c2(i)=no(i) |
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| 89 | dist_c2(i)=dist(i) |
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| 90 | do j=1,nhist |
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| 91 | sk1_c2(j,i)=sk1(j,i) |
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| 92 | xls1_c2(j,i)=xls1(j,i) |
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| 93 | xln1_c2(j,i)=xln1(j,i) |
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| 94 | xld1_c2(j,i)=xld1(j,i) |
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| 95 | enddo |
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| 96 | enddo |
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| 97 | do j=1,nhist |
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| 98 | thist_c2(j)=thist(j) |
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| 99 | enddo |
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| 100 | else if (isot.eq.3) then ! Case 3 |
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| 101 | mm_c3=mm |
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| 102 | nbox_c3=nbox |
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| 103 | tmin_c3=tmin |
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| 104 | tmax_c3=tmax |
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| 105 | do i=1,nbox_max |
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| 106 | no_c3(i)=no(i) |
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| 107 | dist_c3(i)=dist(i) |
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| 108 | do j=1,nhist |
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| 109 | sk1_c3(j,i)=sk1(j,i) |
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| 110 | xls1_c3(j,i)=xls1(j,i) |
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| 111 | xln1_c3(j,i)=xln1(j,i) |
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| 112 | xld1_c3(j,i)=xld1(j,i) |
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| 113 | enddo |
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| 114 | enddo |
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| 115 | do j=1,nhist |
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| 116 | thist_c3(j)=thist(j) |
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| 117 | enddo |
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| 118 | else if (isot.eq.4) then ! Case 4 |
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| 119 | mm_c4=mm |
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| 120 | nbox_c4=nbox |
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| 121 | tmin_c4=tmin |
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| 122 | tmax_c4=tmax |
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| 123 | do i=1,nbox_max |
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| 124 | no_c4(i)=no(i) |
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| 125 | dist_c4(i)=dist(i) |
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| 126 | do j=1,nhist |
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| 127 | sk1_c4(j,i)=sk1(j,i) |
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| 128 | xls1_c4(j,i)=xls1(j,i) |
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| 129 | xln1_c4(j,i)=xln1(j,i) |
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| 130 | xld1_c4(j,i)=xld1(j,i) |
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| 131 | enddo |
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| 132 | enddo |
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| 133 | do j=1,nhist |
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| 134 | thist_c4(j)=thist(j) |
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| 135 | enddo |
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| 136 | endif |
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| 137 | enddo |
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| 138 | do ib=2,4 |
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| 139 | isot=1 |
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| 140 | write (ibcode1,101) ib |
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| 141 | hisfile = hfile1//'26-'//ibcode1//'.dat' |
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| 142 | call rhist (1.0) |
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| 143 | if (ib.eq.2) then !Case 5 |
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| 144 | mm_c5=mm |
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| 145 | nbox_c5=nbox |
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| 146 | tmin_c5=tmin |
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| 147 | tmax_c5=tmax |
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| 148 | do i=1,nbox_max |
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| 149 | no_c5(i)=no(i) |
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| 150 | dist_c5(i)=dist(i) |
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| 151 | do j=1,nhist |
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| 152 | sk1_c5(j,i)=sk1(j,i) |
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| 153 | xls1_c5(j,i)=xls1(j,i) |
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| 154 | xln1_c5(j,i)=xln1(j,i) |
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| 155 | xld1_c5(j,i)=xld1(j,i) |
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| 156 | enddo |
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| 157 | enddo |
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| 158 | do j=1,nhist |
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| 159 | thist_c5(j)=thist(j) |
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| 160 | enddo |
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| 161 | else if (ib.eq.3) then !Case 6 |
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| 162 | mm_c6=mm |
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| 163 | nbox_c6=nbox |
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| 164 | tmin_c6=tmin |
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| 165 | tmax_c6=tmax |
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| 166 | do i=1,nbox_max |
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| 167 | no_c6(i)=no(i) |
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| 168 | dist_c6(i)=dist(i) |
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| 169 | do j=1,nhist |
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| 170 | sk1_c6(j,i)=sk1(j,i) |
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| 171 | xls1_c6(j,i)=xls1(j,i) |
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| 172 | xln1_c6(j,i)=xln1(j,i) |
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| 173 | xld1_c6(j,i)=xld1(j,i) |
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| 174 | enddo |
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| 175 | enddo |
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| 176 | do j=1,nhist |
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| 177 | thist_c6(j)=thist(j) |
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| 178 | enddo |
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| 179 | else if (ib.eq.4) then !Case 7 |
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| 180 | mm_c7=mm |
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| 181 | nbox_c7=nbox |
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| 182 | tmin_c7=tmin |
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| 183 | tmax_c7=tmax |
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| 184 | do i=1,nbox_max |
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| 185 | no_c7(i)=no(i) |
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| 186 | dist_c7(i)=dist(i) |
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| 187 | do j=1,nhist |
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| 188 | sk1_c7(j,i)=sk1(j,i) |
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| 189 | xls1_c7(j,i)=xls1(j,i) |
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| 190 | xln1_c7(j,i)=xln1(j,i) |
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| 191 | xld1_c7(j,i)=xld1(j,i) |
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| 192 | enddo |
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| 193 | enddo |
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| 194 | do j=1,nhist |
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| 195 | thist_c7(j)=thist(j) |
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| 196 | enddo |
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| 197 | endif |
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| 198 | enddo |
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| 199 | |
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| 200 | c end |
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| 201 | return |
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| 202 | |
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| 203 | end |
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| 204 | |
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| 205 | |
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| 206 | |
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| 207 | c ******************************************************************* |
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| 208 | |
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| 209 | subroutine rhist (factor_comp) |
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| 210 | |
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| 211 | c reads histogram data arrays created by ~/spectral/his.for |
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| 212 | c malv nov-98 add average distance between lines for overlapp |
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| 213 | |
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| 214 | c ******************************************************************* |
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| 215 | |
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| 216 | |
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| 217 | implicit none |
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| 218 | |
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| 219 | include 'nlte_paramdef.h' |
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| 220 | include 'nlte_commons.h' |
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| 221 | include 'datafile.h' |
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| 222 | |
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| 223 | c arguments |
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| 224 | real factor_comp |
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| 225 | |
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| 226 | c local variables |
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| 227 | integer j, r |
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| 228 | real*8 sk1_aux, xls1_aux, xln1_aux, xld1_aux,weight,nu0 |
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| 229 | character tonto*50 |
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| 230 | |
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| 231 | c formats |
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| 232 | ! 100 format(80a1) ! Esto es si fuese byte dummy(80) |
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| 233 | 100 format(a80) ! Esto es si fuese character dummy*80 |
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| 234 | 150 format(a50) ! Esto es si fuese character dummy*80 |
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| 235 | |
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| 236 | c *************** |
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| 237 | |
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| 238 | open(unit=3, |
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| 239 | $ file=trim(datafile)//'/NLTEDAT/' |
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| 240 | $ //hisfile(1:len_trim(hisfile)),status='old') |
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| 241 | !read(3,100) dummy |
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| 242 | read(3,150) tonto |
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| 243 | read(3,*) weight |
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| 244 | read(3,*) mm |
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| 245 | read(3,*) nu0 |
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| 246 | read(3,*) nbox |
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| 247 | !read(3,'(a)') dumm |
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| 248 | read(3,'(a)') tonto |
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| 249 | |
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| 250 | if ( nbox .gt. nbox_max ) then |
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| 251 | write (*,*) ' nbox too large in input file ', hisfile |
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| 252 | stop ' Check maximum number nbox_max in mz1d.par ' |
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| 253 | endif |
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| 254 | do 1 j=1,mm ! for each temperature |
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| 255 | read(3,*) thist(j) |
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| 256 | do r=1,nbox ! for each box |
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| 257 | read(3,*) no(r), sk1(j,r), xls1(j,r),xln1(j,r),xld1(j,r), |
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| 258 | @ dist(r) |
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| 259 | c xld1(j,r)=xld1(j,r)*0.83255 !0.83255=sqrt(log(2)) |
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| 260 | enddo |
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| 261 | 1 continue |
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| 262 | tmax=thist(1) |
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| 263 | tmin=thist(mm) |
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| 264 | |
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| 265 | !close(unit=3,dispose='save') |
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| 266 | close(unit=3) |
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| 267 | |
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| 268 | |
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| 269 | do 2 j=1,mm |
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| 270 | do r=1,nbox |
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| 271 | sk1(j,r) = sk1(j,r) * factor_comp |
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| 272 | enddo |
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| 273 | 2 continue |
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| 274 | |
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| 275 | |
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| 276 | return |
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| 277 | end |
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| 278 | |
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| 279 | |
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| 280 | |
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| 281 | |
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| 282 | c*********************************************************************** |
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| 283 | subroutine leetvt |
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| 284 | |
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| 285 | c reads input vibr. temps. from external files or sets lte values |
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| 286 | c according to the driver table |
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| 287 | |
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| 288 | c jul 2011 malv+fgg adapted to LMD-MGCM |
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| 289 | c malv Jan 07 Add new vertical fine-grid for NLTE |
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| 290 | c jan 98 malv based on solar10sub |
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| 291 | c*********************************************************************** |
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| 292 | |
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| 293 | implicit none |
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| 294 | |
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| 295 | include 'nlte_paramdef.h' |
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| 296 | include 'nlte_commons.h' |
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| 297 | |
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| 298 | c local variables |
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| 299 | integer i |
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| 300 | real*8 zld(nl), zyd(nzy) |
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| 301 | real*8 xvt11(nzy), xvt21(nzy), xvt31(nzy), xvt41(nzy) |
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| 302 | |
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| 303 | c*********************************************************************** |
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| 304 | |
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| 305 | do i=1,nzy |
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| 306 | zyd(i) = dble(zy(i)) |
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| 307 | xvt11(i)= dble( ty(i) ) |
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| 308 | xvt21(i)= dble( ty(i) ) |
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| 309 | xvt31(i)= dble( ty(i) ) |
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| 310 | xvt41(i)= dble( ty(i) ) |
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| 311 | end do |
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| 312 | |
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| 313 | |
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| 314 | c interpolate to the nlte subgrid |
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| 315 | |
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| 316 | do i=1,nl |
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| 317 | zld(i) = dble( zl(i) ) |
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| 318 | enddo |
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| 319 | call interdp ( v626t1,zld,nl, xvt11,zyd,nzy, 1) |
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| 320 | call interdp ( v628t1,zld,nl, xvt21,zyd,nzy, 1) |
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| 321 | call interdp ( v636t1,zld,nl, xvt31,zyd,nzy, 1) |
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| 322 | call interdp ( v627t1,zld,nl, xvt41,zyd,nzy, 1) |
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| 323 | |
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| 324 | |
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| 325 | c end |
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| 326 | return |
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| 327 | end |
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| 328 | |
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| 329 | |
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| 330 | |
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| 331 | c*********************************************************************** |
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| 332 | |
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| 333 | subroutine getk (tt) |
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| 334 | |
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| 335 | c jan 98 malv version for mz1d. copied from solar10/getk.f |
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| 336 | c jul 2011 malv+fgg adapted to LMD-MGCM |
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| 337 | c*********************************************************************** |
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| 338 | |
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| 339 | implicit none |
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| 340 | |
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| 341 | include 'nlte_paramdef.h' |
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| 342 | include 'nlte_commons.h' |
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| 343 | |
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| 344 | c arguments |
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| 345 | real tt ! i. temperature |
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| 346 | |
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| 347 | !! local variables: |
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| 348 | real*8 k1x, k7x,k7xa,k7xb |
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| 349 | real*8 k3x, k3xaa,k3xac,k3xab,k3xbb,k3xba,k3xbc |
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| 350 | real*8 k3xco2,k3xn2,k3xco, k6x,k6x1,k6x2 |
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| 351 | real*8 k20x,k20xa,k20xb,k20xc |
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| 352 | real*8 k19xca,k19xcb,k19xcc |
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| 353 | real*8 k19xba,k19xbb,k19xbc |
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| 354 | real*8 k19xaa,k19xab,k19xac |
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| 355 | real*8 k21x,k21xa,k21xb,k21xc |
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| 356 | real*8 anu, factor , k21xa_626 |
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| 357 | real tt1,tt2, de |
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| 358 | integer i |
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| 359 | |
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| 360 | c*********************************************************************** |
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| 361 | |
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| 362 | co2i(001) + n2 ---> co2i + n2(1) k1 (not considered in the model |
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| 363 | c k1(i) i = 1 --- 626 |
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| 364 | ! 2 --- 636 |
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| 365 | ! 3 --- 628 |
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| 366 | ! 4 --- 627 |
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| 367 | |
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| 368 | ! k1x = 5.d-13 * sqrt(300.d0/tt) |
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| 369 | ! do i=1,nisot |
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| 370 | ! k1(i) = k1x * rf1 |
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| 371 | ! k1p(i) = k1(i) * exp( -ee/tt *1.d0* (-nun2+nu(i,4)) ) |
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| 372 | ! end do |
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| 373 | |
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| 374 | co2(001) + co2i ---> co2 + co2i(001) k2 (vv1 in table 4, paper i) |
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| 375 | c k2i i = x --- 628 |
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| 376 | ! y --- 636 |
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| 377 | ! z --- 627 |
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| 378 | |
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| 379 | k2a = 6.8d-12 * sqrt(tt) ! delta(e)< 42 cm-1 |
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| 380 | k2b = 3.6d-11 * sqrt(tt) * exp(-65.6557/26.3) ! > 42 cm-1 see table 3 |
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| 381 | k2a = k2a * rf2desac |
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| 382 | k2b = k2b * rf2desac |
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| 383 | |
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| 384 | k2x = 6.8d-12 * sqrt(tt) |
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| 385 | k2y = 3.6d-11 * sqrt(tt) * exp(-65.6557/26.3) |
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| 386 | k2z = 6.8d-12 * sqrt(tt) |
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| 387 | k2x = k2x * rf2iso |
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| 388 | k2y = k2y * rf2iso |
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| 389 | k2z = k2z * rf2iso |
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| 390 | k2xp = k2x * exp( dble( -ee/tt * (nu(1,4)-nu(2,4)) ) ) |
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| 391 | k2yp = k2y * exp( dble( -ee/tt * (nu(1,4)-nu(3,4)) ) ) |
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| 392 | k2zp = k2z * exp( dble( -ee/tt * (nu(1,4)-nu(4,4)) ) ) |
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| 393 | |
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| 394 | ! these are vt1 in table 3, paper i |
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| 395 | co2i(001) + m ---> co2i(0v0) + m k3 |
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| 396 | co2i(001) + o3p ---> co2i(0v0) + o3p k7 |
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| 397 | c k3vm(i) m = a --- co2 v = a --- 3 i = 1,2,3,4 |
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| 398 | ! b --- n2,o2 b --- 2 |
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| 399 | ! c --- co |
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| 400 | c k7v(i) v = a --- 3 i = 1,2,3,4 |
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| 401 | ! b --- 2 |
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| 402 | |
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| 403 | k7x = 2.0d-13*sqrt(tt/300.d0) |
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| 404 | k7x = k7x * rf7 |
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| 405 | |
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| 406 | if (iopt3.eq.0) then |
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| 407 | |
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| 408 | k3x = 2.2d-15 + 1.14d-10 * exp( dble(-76.75/tt**(1.d0/3.d0)) ) |
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| 409 | k3xaa = 3.0d-15 + 1.72d-10 * exp( dble(-76.75/tt**(1.d0/3.d0))) |
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| 410 | k3xac = 2.2d-15 + 9.66d-11 * exp( dble(-76.75/tt**(1.d0/3.d0))) |
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| 411 | k3x = k3x * rf3 |
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| 412 | k3xaa = k3xaa * rf3 |
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| 413 | k3xac = k3xac * rf3 |
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| 414 | |
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| 415 | tt1=220.0 !500.0 !220.0 |
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| 416 | tt2=250.0 !250.0 |
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| 417 | if(tt.le.tt1)then |
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| 418 | k3xab = k3x |
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| 419 | k3xbb = 0.d0 |
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| 420 | k7xa=k7x |
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| 421 | k7xb=0.d0 |
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| 422 | else if(tt.gt.tt2)then |
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| 423 | k3xab = 0.d0 |
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| 424 | k3xbb = k3x |
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| 425 | k7xa=0.d0 |
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| 426 | k7xb=k7x |
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| 427 | else |
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| 428 | k3xab = k3x/30.d0*(tt2-tt) |
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| 429 | k3xbb = k3x/30.d0*(tt-tt1) |
|---|
| 430 | k7xa=k7x/30.d0*(tt2-tt) |
|---|
| 431 | k7xb=k7x/30.d0*(tt-tt1) |
|---|
| 432 | end if |
|---|
| 433 | k3xba = k3xbb |
|---|
| 434 | k3xbc = k3xbb |
|---|
| 435 | |
|---|
| 436 | elseif (iopt3.gt.0) then ! bauer et. al., 1987 |
|---|
| 437 | |
|---|
| 438 | if (tt.ge.190. .and. tt.le.250.) then |
|---|
| 439 | factor = 0.9d0 + dble( (0.1-0.9)/(250.-190.) * (tt-190.) ) |
|---|
| 440 | elseif (tt.lt.190.) then |
|---|
| 441 | factor = 0.9d0 |
|---|
| 442 | elseif (tt.gt.250.) then |
|---|
| 443 | factor = 0.1d0 |
|---|
| 444 | end if |
|---|
| 445 | |
|---|
| 446 | k3xn2 = 2.2d-15 + 1.14d-10 * exp(dble( -76.75/tt**(1.d0/3.d0))) |
|---|
| 447 | k3xn2 = k3xn2 * rf3 |
|---|
| 448 | k3xab = k3xn2 * factor |
|---|
| 449 | k3xbb = k3xn2 * (1.-factor) |
|---|
| 450 | |
|---|
| 451 | k7xa = k7x * factor |
|---|
| 452 | k7xb = k7x * (1.-factor) |
|---|
| 453 | |
|---|
| 454 | if (iopt3.eq.1) then |
|---|
| 455 | |
|---|
| 456 | if (tt.le.148.8) then |
|---|
| 457 | k3xco2 = 13.8 - 0.1807 * (tt-140.) |
|---|
| 458 | elseif (tt.ge.148.8 .and. tt.le.159.6) then |
|---|
| 459 | k3xco2 = 12.21 - 0.1787 * (tt-148.8) |
|---|
| 460 | elseif (tt.ge.159.6 .and. tt.le.171.0) then |
|---|
| 461 | k3xco2 = 10.28 - 0.04035 * (tt-159.6) |
|---|
| 462 | elseif (tt.ge.171.0 .and. tt.le.186.4) then |
|---|
| 463 | k3xco2 = 9.82 - 0.027273 * (tt-171.0) |
|---|
| 464 | elseif (tt.ge.186.4 .and. tt.le.244.1) then |
|---|
| 465 | k3xco2 = 9.4 + 0.002253 * (tt-186.4) |
|---|
| 466 | elseif (tt.ge.244.1 .and. tt.le.300) then |
|---|
| 467 | k3xco2 = 9.53 + 0.02129 * (tt-244.1) |
|---|
| 468 | elseif (tt.ge.300 .and. tt.le.336.1) then |
|---|
| 469 | k3xco2 = 10.72 + 0.052632 * (tt-300) |
|---|
| 470 | elseif (tt.ge.336.1 .and. tt.le.397.0) then |
|---|
| 471 | k3xco2 = 12.62 + 0.0844 * (tt-336.1) |
|---|
| 472 | elseif (tt.ge.397.0 .and. tt.le.523.4) then |
|---|
| 473 | k3xco2 = 17.76 + 0.2615 * (tt-397.) |
|---|
| 474 | end if |
|---|
| 475 | k3xco2 = k3xco2 * 1.d-15 * rf3 |
|---|
| 476 | k3xaa = 0.82d0 * k3xco2 |
|---|
| 477 | k3xba = 0.18d0 * k3xco2 |
|---|
| 478 | |
|---|
| 479 | if (tt.le.163.) then |
|---|
| 480 | k3xco = 10.58 - 0.093 * (tt-140) |
|---|
| 481 | elseif (tt.ge.163. .and. tt.le.180.) then |
|---|
| 482 | k3xco = 8.44 - 0.05353 * (tt-163.) |
|---|
| 483 | elseif (tt.ge.180. .and. tt.le.196.) then |
|---|
| 484 | k3xco = 7.53 - 0.034375 * (tt-180.) |
|---|
| 485 | elseif (tt.ge.196. .and. tt.le.248.) then |
|---|
| 486 | k3xco = 6.98 - 0.0108 * (tt-196.) |
|---|
| 487 | elseif (tt.ge.248. .and. tt.le.301.) then |
|---|
| 488 | k3xco = 6.42 + 0.01415 * (tt-248.) |
|---|
| 489 | elseif (tt.ge.301. .and. tt.le.353.) then |
|---|
| 490 | k3xco = 7.17 + 0.02865 * (tt-301.) |
|---|
| 491 | end if |
|---|
| 492 | k3xac = k3xco * 1.d-15 * rf3 |
|---|
| 493 | k3xbc = 0.d0 |
|---|
| 494 | |
|---|
| 495 | elseif (iopt3.eq.2) then ! revision for the papers (feb 93) |
|---|
| 496 | |
|---|
| 497 | k3xco2 = 7.3d-14 * exp( -850.3/tt + 86523/tt**2.d0 ) |
|---|
| 498 | k3xco2 = k3xco2 * rf3 |
|---|
| 499 | k3xaa = 0.82d0 * k3xco2 |
|---|
| 500 | k3xba = 0.18d0 * k3xco2 |
|---|
| 501 | |
|---|
| 502 | k3xco = 1.7d-14 * exp( -448.3/tt + 53636/tt**2.d0 ) |
|---|
| 503 | k3xac = k3xco * rf3 |
|---|
| 504 | k3xbc = 0.d0 |
|---|
| 505 | |
|---|
| 506 | end if |
|---|
| 507 | |
|---|
| 508 | end if |
|---|
| 509 | |
|---|
| 510 | do i=1,nisot |
|---|
| 511 | k3aa(i) = k3xaa |
|---|
| 512 | k3ba(i) = k3xba |
|---|
| 513 | k3ab(i) = k3xab |
|---|
| 514 | k3bb(i) = k3xbb |
|---|
| 515 | k3ac(i) = k3xac |
|---|
| 516 | k3bc(i) = k3xbc |
|---|
| 517 | anu = nu(i,4)-nu(i,3) |
|---|
| 518 | ! anu = nu(i,4)-nu(i,3)+70 |
|---|
| 519 | k3aap(i) = k3aa(i) * exp( -ee/tt * anu )/6.d0 |
|---|
| 520 | k3abp(i) = k3ab(i) * exp( -ee/tt * anu )/6.d0 |
|---|
| 521 | k3acp(i) = k3ac(i) * exp( -ee/tt * anu )/6.d0 |
|---|
| 522 | anu = nu(i,4)-nu(i,2) |
|---|
| 523 | ! anu = nu(i,4)-nu(i,2)+40 |
|---|
| 524 | k3bap(i) = k3ba(i) * exp( -ee/tt * anu )/4.d0 |
|---|
| 525 | k3bbp(i) = k3bb(i) * exp( -ee/tt * anu )/4.d0 |
|---|
| 526 | k3bcp(i) = k3bc(i) * exp( -ee/tt * anu )/4.d0 |
|---|
| 527 | |
|---|
| 528 | k7a(i) = k7xa |
|---|
| 529 | k7b(i) = k7xb |
|---|
| 530 | k7ap(i) = k7a(i) * exp(dble( -ee/tt*(nu(i,4)-nu(i,3)) ))/6.d0 |
|---|
| 531 | k7bp(i) = k7b(i) * exp(dble( -ee/tt*(nu(i,4)-nu(i,2)) ))/4.d0 |
|---|
| 532 | end do |
|---|
| 533 | |
|---|
| 534 | |
|---|
| 535 | ! the next ones correspond to vv2 in table 4, paper i |
|---|
| 536 | co2i(001) + co2 ---> co2i(020) + co2(010) k6 |
|---|
| 537 | ! k6(i) i = 1,2,3,4 |
|---|
| 538 | ! we need a new index for the inverse rates due to both fractions : |
|---|
| 539 | c k6a(i) i=2,3,4 co2i(001) + co2 ---> co2i(020) + co2(010) |
|---|
| 540 | c k6b(i) " co2i(001) + co2 ---> co2i(010) + co2(020) |
|---|
| 541 | |
|---|
| 542 | if (iopt6.eq.1) then |
|---|
| 543 | |
|---|
| 544 | if(tt.le.175.d0)then |
|---|
| 545 | k6x=8.6d-15 |
|---|
| 546 | elseif(tt.gt.175.0.and.tt.le.200.d0)then |
|---|
| 547 | k6x=8.6d-15+9.d-16*(175.d0-tt)/25.d0 |
|---|
| 548 | elseif(tt.gt.200.0.and.tt.le.225.d0)then |
|---|
| 549 | k6x=7.7d-15+5.d-16*(200.d0-tt)/25.d0 |
|---|
| 550 | elseif(tt.gt.225.0.and.tt.le.250.d0)then |
|---|
| 551 | k6x=7.20d-15+6.d-16*(tt-225.d0)/25.d0 |
|---|
| 552 | elseif(tt.gt.250.0.and.tt.le.275.d0)then |
|---|
| 553 | k6x=7.80d-15+1.d-15*(tt-250.d0)/25.d0 |
|---|
| 554 | elseif(tt.gt.275.0.and.tt.le.300.d0)then |
|---|
| 555 | k6x=8.80d-15+1.3d-15*(tt-275.d0)/25.d0 |
|---|
| 556 | elseif(tt.gt.300.0.and.tt.le.325.d0)then |
|---|
| 557 | k6x=10.1d-15+1.54d-15*(tt-300.d0)/25.d0 |
|---|
| 558 | elseif(tt.gt.325.0)then |
|---|
| 559 | k6x=11.6d-15 |
|---|
| 560 | end if |
|---|
| 561 | |
|---|
| 562 | elseif (iopt6.eq.2) then |
|---|
| 563 | |
|---|
| 564 | k6x = 3.6d-13 * exp( -1660/tt + 176948/tt**2.d0 ) |
|---|
| 565 | if (tt.lt.175) k6x = 8.8d-15 |
|---|
| 566 | |
|---|
| 567 | end if |
|---|
| 568 | |
|---|
| 569 | k6x1 = k6x * rf6 * frac6 |
|---|
| 570 | k6x2 = k6x * rf6 * (1.-frac6) |
|---|
| 571 | |
|---|
| 572 | k6 = k6x * rf6 |
|---|
| 573 | k6p = k6 / 8.d0 * exp(dble( -ee/tt * (nu(1,4)-nu(1,2)-nu(1,1)) )) |
|---|
| 574 | do i=2,nisot |
|---|
| 575 | k6a(i) = k6x1 |
|---|
| 576 | k6b(i) = k6x2 |
|---|
| 577 | anu = nu(i,4)-nu(i,2)-nu(1,1) |
|---|
| 578 | k6ap(i) = k6a(i) / 8.d0 * exp(dble( -ee*anu/tt )) |
|---|
| 579 | anu = nu(i,4)-nu(i,1)-nu(1,2) |
|---|
| 580 | k6bp(i) = k6b(i) / 8.d0 * exp(dble( -ee*anu/tt )) |
|---|
| 581 | end do |
|---|
| 582 | |
|---|
| 583 | |
|---|
| 584 | co2i(0v0) + co2i ---> co2i(0v-10) + co2i(010) |
|---|
| 585 | c k5 esta reaccion es desdenable frente a co2 como colisionante. |
|---|
| 586 | ! k5=3.0d-15+6.0d-17*(tt-210.d0) |
|---|
| 587 | ! k5=k5*rf5 |
|---|
| 588 | ! k5p=k5/2.d0*exp(-ee*125.77/tt) |
|---|
| 589 | |
|---|
| 590 | |
|---|
| 591 | co2i(0v0) + m ---> co2i(0v-10) + m k19 (vt2,k5,k6 in table 3, paper |
|---|
| 592 | co2i(0v0) + o3p ---> co2i(0v-10) + o3p k20 (vt2,k7 in table 3, paper |
|---|
| 593 | c k19vm(i) m = a --- co2 v = a --- 3 i=1,2,3,4 |
|---|
| 594 | ! b --- n2 b --- 2 |
|---|
| 595 | ! c --- co c --- 1 |
|---|
| 596 | c k20v(i) v = a --- 3 i = 1,2,3,4 |
|---|
| 597 | ! b --- 2 |
|---|
| 598 | ! c --- 1 |
|---|
| 599 | ! |
|---|
| 600 | ! k20x=1.9d-8*exp(-76.75/(tt**(1.d0/3.d0))) ! taylor,74 reajusted |
|---|
| 601 | ! k20x=2.32d-9*exp(-76.75/(tt**(1./3.)))+1.0d-14*sqrt(tt) ! k&j, 83 |
|---|
| 602 | ! k20x = 1.43d-12*(tt/300.d0) ! shved et al, 90 |
|---|
| 603 | |
|---|
| 604 | if (iopt20.eq.1) then ! first version of pap1 |
|---|
| 605 | k20x=2.32d-9*exp(-76.75/(tt**(1./3.)))+3.5d-13*sqrt(tt) ! s&w, 91 |
|---|
| 606 | k20xb = k20x / 2.d0 * rf20 |
|---|
| 607 | k20xc = k20xb |
|---|
| 608 | k20xa = 3.d0/2.d0 * k20xb |
|---|
| 609 | elseif(iopt20.eq.2) then ! revision for the papers in feb 93 |
|---|
| 610 | k20x=3.d-12 ! minimum value of lopez-puertas et al., 92 |
|---|
| 611 | k20xc = k20x * rf20 |
|---|
| 612 | k20xb = 2.d0 * k20xc |
|---|
| 613 | k20xa = 3.d0/2.d0 * k20xb |
|---|
| 614 | elseif(iopt20.eq.3) then ! values from boug & roble '91 |
|---|
| 615 | k20x=1.d-12/sqrt(300.) * sqrt(tt) |
|---|
| 616 | k20xc = k20x * rf20 |
|---|
| 617 | k20xb = 2.d0 * k20xc |
|---|
| 618 | k20xa = 3.d0/2.d0 * k20xb |
|---|
| 619 | elseif(iopt20.eq.4) then ! values from boug & dick '88 case b |
|---|
| 620 | k20x=7.d-13 |
|---|
| 621 | k20xc = k20x * rf20 |
|---|
| 622 | k20xb = 2.d0 * k20xc |
|---|
| 623 | k20xa = 3.d0/2.d0 * k20xb |
|---|
| 624 | elseif(iopt20.eq.5) then ! values from s.bougher (oct-98) |
|---|
| 625 | k20x = 1.732d-13 * sqrt(tt) ! 1/sqrt(300) * sqrt(t) |
|---|
| 626 | k20xc = k20x * rf20 |
|---|
| 627 | k20xb = 2.d0 * k20xc |
|---|
| 628 | k20xa = 3.d0/2.d0 * k20xb |
|---|
| 629 | end if |
|---|
| 630 | |
|---|
| 631 | if (iopt19.eq.0) then |
|---|
| 632 | |
|---|
| 633 | k19xca = 4.64d-10 * exp(dble( - 74.75 / tt**(1.d0/3.d0) )) |
|---|
| 634 | k19xcb = 6.69d-10 * exp(dble( - 84.07 / tt**(1.d0/3.d0) )) |
|---|
| 635 | k19xcc = k19xcb |
|---|
| 636 | |
|---|
| 637 | if ( tt.le.250 ) then |
|---|
| 638 | k19xba = 181.25d0 |
|---|
| 639 | elseif ( tt.ge.310 ) then |
|---|
| 640 | k19xba = 200.d0 + 0.9d0 * ( tt - 310.d0 ) |
|---|
| 641 | else |
|---|
| 642 | k19xba = 181.25d0 + 0.3125d0 * ( tt - 250.d0 ) |
|---|
| 643 | end if |
|---|
| 644 | k19xba = k19xba * 1.03558d-19 * tt ! cm-1 s-1 |
|---|
| 645 | k19xbb = 1.24d-14 * ( tt / 273.3d0 )**2.d0 ! taine & lepoutre 1979 |
|---|
| 646 | k19xbc = k19xbb |
|---|
| 647 | |
|---|
| 648 | k19xaa = 3.d0/2.d0 * k19xba |
|---|
| 649 | k19xab = 3.d0/2.d0 * k19xbb |
|---|
| 650 | k19xac = 3.d0/2.d0 * k19xbc |
|---|
| 651 | |
|---|
| 652 | k19xaa = k19xaa * rf19 |
|---|
| 653 | k19xab = k19xab * rf19 |
|---|
| 654 | k19xac = k19xac * rf19 |
|---|
| 655 | k19xba = k19xba * rf19 |
|---|
| 656 | k19xbb = k19xbb * rf19 |
|---|
| 657 | k19xbc = k19xbc * rf19 |
|---|
| 658 | k19xca = k19xca * rf19 |
|---|
| 659 | k19xcb = k19xcb * rf19 |
|---|
| 660 | k19xcc = k19xcc * rf19 |
|---|
| 661 | |
|---|
| 662 | elseif (iopt19.ge.1) then |
|---|
| 663 | |
|---|
| 664 | if (iopt19.eq.1) then ! lunt et. al., 1985 (thesis values) |
|---|
| 665 | |
|---|
| 666 | if (tt.le.175.) then |
|---|
| 667 | k19xca = 4.d0 - 0.02d0 * (tt-140.d0) |
|---|
| 668 | k19xcb = 0.494d0 + 0.0076 * (tt-140.d0) |
|---|
| 669 | elseif (tt.ge.175. .and. tt.le.200.) then |
|---|
| 670 | k19xca = 3.3d0 - 0.02d0 * (tt-175.) |
|---|
| 671 | k19xcb = 0.76d0 + 0.0076d0 * (tt-175.d0) |
|---|
| 672 | elseif (tt.ge.200. .and. tt.le.225.) then |
|---|
| 673 | k19xca = 2.8d0 + 0.004d0 * (tt-200.d0) |
|---|
| 674 | k19xcb = 0.95d0 + 0.014d0 * (tt-200.d0) |
|---|
| 675 | elseif (tt.ge.225. .and. tt.le.250.) then |
|---|
| 676 | k19xca = 2.9d0 + 0.024d0 * (tt-225.d0) |
|---|
| 677 | k19xcb = 1.3d0 + 0.016d0 * (tt-225.d0) |
|---|
| 678 | elseif (tt.ge.250. .and. tt.le.275.) then |
|---|
| 679 | k19xca = 3.5d0 + 0.04d0 * (tt-250.d0) |
|---|
| 680 | k19xcb = 1.7d0 + 0.032d0 * (tt-250.d0) |
|---|
| 681 | elseif (tt.ge.275. .and. tt.le.295.) then |
|---|
| 682 | k19xca = 4.5d0 + 0.055d0 * (tt-275.d0) |
|---|
| 683 | k19xcb = 2.5d0 + 0.045d0 * (tt-275.d0) |
|---|
| 684 | elseif (tt.ge.295. .and. tt.le.320.) then |
|---|
| 685 | k19xca = 5.6d0 + 0.54d0 * (tt-295.d0) |
|---|
| 686 | k19xcb = 3.4d0 + 0.045d0 * (tt-295.d0) |
|---|
| 687 | end if |
|---|
| 688 | k19xca = k19xca * 1.d-15 * rf19 |
|---|
| 689 | k19xcb = k19xcb * 1.d-15 * rf19 |
|---|
| 690 | k19xcc = k19xcb |
|---|
| 691 | |
|---|
| 692 | elseif (iopt19.eq.2) then ! revision for the papers, feb 1993 |
|---|
| 693 | |
|---|
| 694 | ! k19xca = 7.3d-14 * exp( -850.3d0/tt + 86523.d0/tt**2.d0 ) |
|---|
| 695 | k19xca = 4.2d-12 * exp( -2988.d0/tt + 303930.d0/tt**2.d0 ) |
|---|
| 696 | if (tt.le.175.) k19xca = 3.3d-15 |
|---|
| 697 | k19xcb = 2.1d-12 * exp( -2659.d0/tt + 223052.d0/tt**2.d0 ) |
|---|
| 698 | if (tt.le.175.) k19xcb = 7.6d-16 |
|---|
| 699 | k19xca = k19xca * rf19 |
|---|
| 700 | k19xcb = k19xcb * rf19 |
|---|
| 701 | k19xcc = k19xcb |
|---|
| 702 | |
|---|
| 703 | elseif (iopt19.eq.3) then ! values from dick'72 for k19xc |
|---|
| 704 | ! k19xcb is not modified |
|---|
| 705 | if (tt.le.158.) then |
|---|
| 706 | k19xca = 0.724d-15 |
|---|
| 707 | elseif (tt.le.190.) then |
|---|
| 708 | k19xca = 0.724d-15 + |
|---|
| 709 | @ (1.1d-15-0.724d-15) * (tt-158.) / (190.-158.) |
|---|
| 710 | elseif (tt.le.250.) then |
|---|
| 711 | k19xca = 1.1d-15 + |
|---|
| 712 | @ (3.45d-15-1.1d-15) * (tt-190.) / (250.-190.) |
|---|
| 713 | elseif (tt.gt.250.) then |
|---|
| 714 | k19xca = 3.45d-15 |
|---|
| 715 | end if |
|---|
| 716 | k19xcb = 2.1d-12 * exp( -2659.d0/tt + 223052.d0/tt**2.d0 ) |
|---|
| 717 | if (tt.le.175.) k19xcb = 7.6d-16 |
|---|
| 718 | k19xca = k19xca * rf19 |
|---|
| 719 | k19xcb = k19xcb * rf19 |
|---|
| 720 | k19xcc = k19xcb |
|---|
| 721 | |
|---|
| 722 | elseif (iopt19.eq.5) then |
|---|
| 723 | |
|---|
| 724 | k19xca = 5.2d-15 ! s.bougher, nov-98 |
|---|
| 725 | k19xcb = 7.6d-16 ! nuestro, de feb-93 |
|---|
| 726 | k19xcc = k19xcb |
|---|
| 727 | |
|---|
| 728 | k19xca = k19xca * rf19 |
|---|
| 729 | k19xcb = k19xcb * rf19 |
|---|
| 730 | |
|---|
| 731 | end if |
|---|
| 732 | |
|---|
| 733 | factor = 2.5d0 |
|---|
| 734 | k19xba = factor * k19xca |
|---|
| 735 | k19xbb = factor * k19xcb |
|---|
| 736 | k19xbc = factor * k19xcc |
|---|
| 737 | factor = 3.d0/2.d0 |
|---|
| 738 | k19xaa = factor * k19xba |
|---|
| 739 | k19xab = factor * k19xbb |
|---|
| 740 | k19xac = factor * k19xbc |
|---|
| 741 | |
|---|
| 742 | end if |
|---|
| 743 | |
|---|
| 744 | do i = 1, nisot |
|---|
| 745 | |
|---|
| 746 | k19aa(i) = k19xaa |
|---|
| 747 | k19ba(i) = k19xba |
|---|
| 748 | k19ca(i) = k19xca |
|---|
| 749 | k19ab(i) = k19xab |
|---|
| 750 | k19bb(i) = k19xbb |
|---|
| 751 | k19cb(i) = k19xcb |
|---|
| 752 | k19ac(i) = k19xac |
|---|
| 753 | k19bc(i) = k19xbc |
|---|
| 754 | k19cc(i) = k19xcc |
|---|
| 755 | anu = nu(i,3)-nu(i,2) |
|---|
| 756 | k19aap(i) = k19aa(i) * 6.d0/4.d0 * exp(dble( -ee*anu/tt)) |
|---|
| 757 | k19abp(i) = k19ab(i) * 6.d0/4.d0 * exp(dble( -ee*anu/tt)) |
|---|
| 758 | k19acp(i) = k19ac(i) * 6.d0/4.d0 * exp(dble( -ee*anu/tt)) |
|---|
| 759 | anu = nu(i,2)-nu(i,1) |
|---|
| 760 | k19bap(i) = k19ba(i) * 2.d0 * exp(dble( -ee*anu/tt)) |
|---|
| 761 | k19bbp(i) = k19bb(i) * 2.d0 * exp(dble( -ee*anu/tt)) |
|---|
| 762 | k19bcp(i) = k19bc(i) * 2.d0 * exp(dble( -ee*anu/tt)) |
|---|
| 763 | anu = nu(i,1) |
|---|
| 764 | k19cap(i) = k19ca(i) * 2.d0 * exp(dble( -ee*anu/tt)) |
|---|
| 765 | k19cbp(i) = k19cb(i) * 2.d0 * exp(dble( -ee*anu/tt)) |
|---|
| 766 | k19ccp(i) = k19cc(i) * 2.d0 * exp(dble( -ee*anu/tt)) |
|---|
| 767 | |
|---|
| 768 | k20a(i) = k20xa |
|---|
| 769 | k20b(i) = k20xb |
|---|
| 770 | k20c(i) = k20xc |
|---|
| 771 | k20ap(i) = k20a(i)*6.d0/4.d0 * |
|---|
| 772 | @ exp(dble( -ee/tt * (nu(i,3)-nu(i,2)) )) |
|---|
| 773 | k20bp(i) = k20b(i)*4.d0/2.d0 * |
|---|
| 774 | @ exp(dble( -ee/tt * (nu(i,2)-nu(i,1)) )) |
|---|
| 775 | k20cp(i) = k20c(i)*2.d0/1.d0 * |
|---|
| 776 | @ exp(dble( -ee/tt * nu(i,1) )) |
|---|
| 777 | end do |
|---|
| 778 | |
|---|
| 779 | ! write(1,*) tt,k19cap(1),k19ac(1) |
|---|
| 780 | |
|---|
| 781 | ! the next ones correspond to vv3 in table 4 (paper i) |
|---|
| 782 | co2i(0v0) + co2 ---> co2i(0v-10) + co2(010) k21 also see k33 |
|---|
| 783 | c k21v(i) v = a --- 3 i = 1,2,3,4 |
|---|
| 784 | ! b --- 2 |
|---|
| 785 | ! c --- 1 |
|---|
| 786 | ! we need a new index for the 030i rates due to both fractions : |
|---|
| 787 | c k21a1 co2i(030) + co2 ---> co2i(020) + co2(010) |
|---|
| 788 | c k21a2 co2i(030) + co2 ---> co2i(010) + co2(020) |
|---|
| 789 | co2i(010) + co2j(000) ---> co2i(000) + co2j(010) kijk21c see pag.22-s |
|---|
| 790 | ! k23k21c i=628,j=636 |
|---|
| 791 | ! k24k21c i=628,j=627 |
|---|
| 792 | ! k34k21c i=636,j=627 |
|---|
| 793 | |
|---|
| 794 | if (iopt21.eq.0) then |
|---|
| 795 | k21x = 1.2d-11 |
|---|
| 796 | k21xb = k21x |
|---|
| 797 | k21xa = 3.d0/2.d0 * k21x |
|---|
| 798 | k21xc = k21x ! esta ultima no se usa con 626 |
|---|
| 799 | elseif (iopt21.eq.1) then |
|---|
| 800 | k21x = 2.49d-11 ! orr & smith, 1987 |
|---|
| 801 | k21xb = k21x |
|---|
| 802 | k21xa = 3.d0/2.d0 * k21xb ! oscilador armonico |
|---|
| 803 | k21xc = k21xb / 2.d0 ! novedad mia |
|---|
| 804 | elseif (iopt21.eq.2) then |
|---|
| 805 | k21x = 100.d0*k19xca ! dickinson'76 (icarus) |
|---|
| 806 | k21xb = k21x |
|---|
| 807 | k21xa = 3.d0/2.d0 * k21xb ! oscilador armonico |
|---|
| 808 | k21xc = k21xb / 2.d0 ! novedad mia |
|---|
| 809 | end if |
|---|
| 810 | k21xa_626 = k21xa * rf21a !* 0.01d0 !* 10.d0 |
|---|
| 811 | k21xa = k21xa * rf21a !* 0.01d0 |
|---|
| 812 | k21xb = k21xb * rf21b |
|---|
| 813 | k21xc = k21xc * rf21c |
|---|
| 814 | |
|---|
| 815 | k21a = k21xa_626 |
|---|
| 816 | k21ap = k21a * 6.d0/8.d0 * |
|---|
| 817 | @ exp( dble( -ee/tt * (nu(1,3)-nu(1,2)-nu(1,1)) ) ) |
|---|
| 818 | do i = 2, nisot |
|---|
| 819 | k21a1(i) = k21xa * frac21 |
|---|
| 820 | k21a2(i) = k21xa * (1.d0-frac21) |
|---|
| 821 | k21a1p(i) = k21a1(i) * 6.d0/8.d0 * |
|---|
| 822 | @ exp(dble( -ee/tt* (nu(i,3)-nu(i,2)-nu(1,1)) )) |
|---|
| 823 | k21a2p(i) = k21a2(i) * 6.d0/8.d0 * |
|---|
| 824 | @ exp(dble( -ee/tt* (nu(i,3)-nu(i,1)-nu(1,2)) )) |
|---|
| 825 | end do |
|---|
| 826 | |
|---|
| 827 | |
|---|
| 828 | do i = 1, nisot |
|---|
| 829 | k21b(i) = k21xb |
|---|
| 830 | k21c(i) = k21xc |
|---|
| 831 | k21bp(i) = k21b(i) * |
|---|
| 832 | @ exp(dble( -ee/tt* (nu(i,2)-nu(i,1)-nu(1,1)) )) |
|---|
| 833 | k21cp(i) = k21c(i) * |
|---|
| 834 | @ exp(dble( -ee/tt * (nu(i,1)-nu(1,1)) )) |
|---|
| 835 | end do |
|---|
| 836 | |
|---|
| 837 | k23k21c = k21xc |
|---|
| 838 | k24k21c = k21xc |
|---|
| 839 | k34k21c = k21xc |
|---|
| 840 | k23k21cp = k23k21c*2.d0/2.d0 * |
|---|
| 841 | @ exp(dble( -ee/tt* (nu(2,1)-nu(3,1)) )) |
|---|
| 842 | k24k21cp = k24k21c*2.d0/2.d0 * |
|---|
| 843 | @ exp(dble( -ee/tt* (nu(2,1)-nu(4,1)) )) |
|---|
| 844 | k34k21cp = k34k21c*2.d0/2.d0 * |
|---|
| 845 | @ exp(dble( -ee/tt* (nu(3,1)-nu(4,1)) )) |
|---|
| 846 | |
|---|
| 847 | ! these are also vv3 in table 4, paper i |
|---|
| 848 | c k31 & k32 |
|---|
| 849 | |
|---|
| 850 | k31 = k21x * rf31 ! we're suposing thar the rate for the deactivation |
|---|
| 851 | ! v-v from high combinational levels is the same |
|---|
| 852 | k32 = k21x * rf32 ! that the one for : (020) --> (010) + (010) |
|---|
| 853 | |
|---|
| 854 | c o2(***) + co2i ---> co2(***) + co2i(***) k33 |
|---|
| 855 | c k33a1 : co2(001) + co2i ---> co2(020) + co2i(010) (vv2, table 4, |
|---|
| 856 | ! a2 : co2(001) + co2i ---> co2(010) + co2i(020) " |
|---|
| 857 | ! b1 : co2(030) + co2i ---> co2(020) + co2i(010) (vv3, table 4, |
|---|
| 858 | ! b2 : co2(030) + co2i ---> co2(010) + co2i(020) " |
|---|
| 859 | ! c : co2(020) + co2i ---> co2(010) + co2i(010) " |
|---|
| 860 | ! we have to add an index to the inverse rates, depending on the isotope |
|---|
| 861 | |
|---|
| 862 | k33c = k21x * rf33bc |
|---|
| 863 | k33b1 = 3.d0/3.d0 * k33c * frac33 |
|---|
| 864 | k33b2 = 3.d0/3.d0 * k33c * (1.d0-frac33) |
|---|
| 865 | k33a1 = k6x * rf33a * frac33 |
|---|
| 866 | k33a2 = k6x * rf33a * (1.d0-frac33) |
|---|
| 867 | |
|---|
| 868 | do i=2,nisot |
|---|
| 869 | k33a1p(i)=k33a1* |
|---|
| 870 | @ 1.d0/8.d0*exp(dble( -ee/tt* (nu(1,4)-nu(1,2)-nu(i,1)) )) |
|---|
| 871 | k33a2p(i)=k33a2* |
|---|
| 872 | @ 1.d0/8.d0*exp(dble( -ee/tt* (nu(1,4)-nu(1,1)-nu(i,2)) )) |
|---|
| 873 | k33b1p(i)=k33b1* |
|---|
| 874 | @ 6.d0/8.d0*exp(dble( -ee/tt* (nu(1,3)-nu(1,2)-nu(i,1)) )) |
|---|
| 875 | k33b2p(i)=k33b2* |
|---|
| 876 | @ 6.d0/8.d0*exp(dble( -ee/tt* (nu(1,4)-nu(1,1)-nu(i,2)) )) |
|---|
| 877 | k33cp(i) =k33c * exp(dble( -ee/tt * (nu(1,2)-nu(1,1)-nu(i,1)) )) |
|---|
| 878 | end do |
|---|
| 879 | |
|---|
| 880 | ! here they are the vt3 in table 3, paper i |
|---|
| 881 | co2(2.7um) + m ---> co2(2.7um) + m k27 |
|---|
| 882 | c k27a : n8 + m ---> n6 + m |
|---|
| 883 | ! b : n7 + m ---> n6 + m |
|---|
| 884 | ! c : n8 + m ---> n7 + m |
|---|
| 885 | |
|---|
| 886 | if (iopt27.eq.0) then |
|---|
| 887 | k27a = 3.d-11 !between fermi levels |
|---|
| 888 | k27b = 3.d-13 !between side levels |
|---|
| 889 | k27c = 2.d0 * k27b !between side levels |
|---|
| 890 | elseif (iopt27.ge.1) then ! orr & smith, 1987 |
|---|
| 891 | k27a = 1.55d-12 |
|---|
| 892 | k27c = 4.97d-12 |
|---|
| 893 | k27b = k27c |
|---|
| 894 | end if |
|---|
| 895 | k27a = k27a * rf27f |
|---|
| 896 | k27b = k27b * rf27s |
|---|
| 897 | k27c = k27c * rf27s |
|---|
| 898 | |
|---|
| 899 | k27ap = k27a * exp(dble( -ee/tt * (nu(1,8)-nu(1,6)) )) |
|---|
| 900 | k27bp = k27b * exp(dble( -ee/tt * (nu(1,7)-nu(1,6)) )) |
|---|
| 901 | k27cp = k27c * exp(dble( -ee/tt * (nu(1,8)-nu(1,7)) )) |
|---|
| 902 | |
|---|
| 903 | |
|---|
| 904 | ! the next two are not used in the model: |
|---|
| 905 | |
|---|
| 906 | c k28 : n* + n2 ---> n*low + n2(1) |
|---|
| 907 | ! k28v v = a --- n8 |
|---|
| 908 | ! b --- n7 |
|---|
| 909 | ! c --- n6 |
|---|
| 910 | ! k28a = 5.d-13 * sqrt(300.d0/tt) * rf28 ! = k1 |
|---|
| 911 | ! k28b = k28a |
|---|
| 912 | ! k28c = k28a |
|---|
| 913 | ! k28ap = k28a * exp( -ee/tt * (nu(1,8)-1388.1847-nun2) ) |
|---|
| 914 | ! k28bp = k28b * exp( -ee/tt * (nu(1,7)-1335.1317-nun2) ) |
|---|
| 915 | ! k28cp = k28c * exp( -ee/tt * (nu(1,6)-1285.4087-nun2) ) |
|---|
| 916 | |
|---|
| 917 | c k29 : n* + co ---> n*low + co(1) |
|---|
| 918 | ! k29v v = a --- n8 |
|---|
| 919 | ! b --- n7 |
|---|
| 920 | ! c --- n6 |
|---|
| 921 | |
|---|
| 922 | c k29a = ?????????? * rf29 |
|---|
| 923 | c k29b = k29a |
|---|
| 924 | c k29c = k29a |
|---|
| 925 | |
|---|
| 926 | c k29ap = k29a * exp( -ee/tt * (nu(1,8)-1388.1847-nuco) ) |
|---|
| 927 | c k29bp = k29b * exp( -ee/tt * (nu(1,7)-1335.1317-nuco) ) |
|---|
| 928 | c k29cp = k29c * exp( -ee/tt * (nu(1,6)-1285.4087-nuco) ) |
|---|
| 929 | |
|---|
| 930 | |
|---|
| 931 | ! these are also vv1 processes in table 4, paper i |
|---|
| 932 | c k26 : |
|---|
| 933 | ! 1. deactivation of the 626 isotope: |
|---|
| 934 | ! reaction: n* + co2i ---> n*low + co2i(001) ; i=1-4 |
|---|
| 935 | ! nomenclature: k26v ; v=a,b,c,d for n8,n7,n6,n5 respectively |
|---|
| 936 | ! inverse rates: k26vp(i) ; i=1-4 |
|---|
| 937 | ! 2. deactivation of the minor isotopes: |
|---|
| 938 | ! reaction: n*_i + co2j ---> n*_i_low + (001)_j ; i=2-4 ; j=1-4 |
|---|
| 939 | ! nomenclature: k26vij ; v=a,c,d for n8,n6,n5 respectively |
|---|
| 940 | ! inverse rates: k26vijp |
|---|
| 941 | ! 3. notes: |
|---|
| 942 | ! a * it is clear that : k26vij=/=k26vjip, |
|---|
| 943 | ! b * at the moment we do not include inverse rates for the case 2., o |
|---|
| 944 | ! the deactivation of the main isotope (pg. 32b, sn1). |
|---|
| 945 | ! c * not 0221 level for minor isotopes is considered. |
|---|
| 946 | ! d * only a value is known for these rates, so all of the deactivatio |
|---|
| 947 | ! the same, but not the inverse rates. |
|---|
| 948 | ! e * although all the direct deactivation constants have the same val |
|---|
| 949 | ! it is useful to distinguish between them with the present nam |
|---|
| 950 | |
|---|
| 951 | k26a = 6.8d-12 * sqrt(tt) * rf26 ! = k2 |
|---|
| 952 | k26b = k26a |
|---|
| 953 | k26c = k26a |
|---|
| 954 | if (iopt26.eq.0 .or. iopt26.eq.2) then |
|---|
| 955 | k26d = k26a |
|---|
| 956 | elseif( iopt26.eq.1) then |
|---|
| 957 | k26d = 1.15d-10 * rf26 |
|---|
| 958 | end if |
|---|
| 959 | |
|---|
| 960 | do i=1,4 |
|---|
| 961 | k26ap(i) = k26a * |
|---|
| 962 | @ exp(dble( -ee/tt * (nu(1,8)-nu12_1000-nu(i,4)) )) |
|---|
| 963 | k26bp(i) = k26b * |
|---|
| 964 | @ exp(dble( -ee/tt * (nu(1,7)- nu(1,2) -nu(i,4)) )) |
|---|
| 965 | k26cp(i) = k26c * |
|---|
| 966 | @ exp(dble( -ee/tt * (nu(1,6)-nu12_0200-nu(i,4)) )) |
|---|
| 967 | k26dp(i) = k26d * |
|---|
| 968 | @ exp(dble( -ee/tt * (nu(1,5)- nu(1,1) -nu(i,4)) )) |
|---|
| 969 | end do |
|---|
| 970 | |
|---|
| 971 | k26a21 = k26a |
|---|
| 972 | k26c21 = k26c |
|---|
| 973 | k26d21 = k26d |
|---|
| 974 | k26a22 = k26a |
|---|
| 975 | k26c22 = k26c |
|---|
| 976 | k26d22 = k26d |
|---|
| 977 | k26a23 = k26a |
|---|
| 978 | k26c23 = k26c |
|---|
| 979 | k26d23 = k26d |
|---|
| 980 | k26a24 = k26a |
|---|
| 981 | k26c24 = k26c |
|---|
| 982 | k26d24 = k26d |
|---|
| 983 | |
|---|
| 984 | k26a31 = k26a |
|---|
| 985 | k26c31 = k26c |
|---|
| 986 | k26d31 = k26d |
|---|
| 987 | k26a32 = k26a |
|---|
| 988 | k26c32 = k26c |
|---|
| 989 | k26d32 = k26d |
|---|
| 990 | k26a33 = k26a |
|---|
| 991 | k26c33 = k26c |
|---|
| 992 | k26d33 = k26d |
|---|
| 993 | k26a34 = k26a |
|---|
| 994 | k26c34 = k26c |
|---|
| 995 | k26d34 = k26d |
|---|
| 996 | |
|---|
| 997 | k26a41 = k26a |
|---|
| 998 | k26c41 = k26c |
|---|
| 999 | k26d41 = k26d |
|---|
| 1000 | k26a42 = k26a |
|---|
| 1001 | k26c42 = k26c |
|---|
| 1002 | k26d42 = k26d |
|---|
| 1003 | k26a43 = k26a |
|---|
| 1004 | k26c43 = k26c |
|---|
| 1005 | k26d43 = k26d |
|---|
| 1006 | k26a44 = k26a |
|---|
| 1007 | k26c44 = k26c |
|---|
| 1008 | k26d44 = k26d |
|---|
| 1009 | |
|---|
| 1010 | !! some examples of inverse rates, although not used at the moment |
|---|
| 1011 | ! k26a32p = k26a32 * exp( -ee* (nu(3,8)-nu32_1000-nu(2,4)) / tt )*1./1. |
|---|
| 1012 | ! k26c32p = k26c32 * exp( -ee* (nu(3,6)-nu32_0200-nu(2,4)) / tt )*1./1. |
|---|
| 1013 | ! k26d32p = k26d32 * exp( -ee* (nu(3,5)- nu(3,1) -nu(2,4)) / tt )*2./2. |
|---|
| 1014 | ! |
|---|
| 1015 | ! k26a43 = k26a34 * exp( -ee* (nu(3,8)-nu32_1000-nu(4,4)) / tt )*1./1. |
|---|
| 1016 | ! k26c43 = k26c34 * exp( -ee* (nu(3,6)-nu32_0200-nu(4,4)) / tt )*1./1. |
|---|
| 1017 | ! k26d43 = k26d34 * exp( -ee* (nu(3,5)- nu(3,1) -nu(4,4)) / tt )*2./2. |
|---|
| 1018 | ! |
|---|
| 1019 | ! k26a24p = k26a24 * exp( -ee* (nu(2,8)-nu22_1000-nu(4,4)) / tt )*1./1. |
|---|
| 1020 | ! k26c24p = k26c24 * exp( -ee* (nu(2,6)-nu22_0200-nu(4,4)) / tt )*1./1. |
|---|
| 1021 | ! k26d24p = k26d24 * exp( -ee* (nu(2,5)- nu(2,1) -nu(4,4)) / tt )*2./2. |
|---|
| 1022 | |
|---|
| 1023 | |
|---|
| 1024 | ! this is taken as vv4 in table 4, paper i (in the inverse direction) |
|---|
| 1025 | c k41 : co(v) + co2 ---> co(v-1) + co2(001) + de |
|---|
| 1026 | ! k41_v v=1,2,3,4 |
|---|
| 1027 | ! |
|---|
| 1028 | ! de = -205.9 cm-1 when v=1 |
|---|
| 1029 | ! de = -232.9 cm-1 when v=2 |
|---|
| 1030 | ! de = -258.6 cm-1 when v=3 |
|---|
| 1031 | ! de = -285.0 cm-1 when v=4 |
|---|
| 1032 | |
|---|
| 1033 | k41p_taylor = 1.56d-11 * exp( -30.12/tt**0.333333 ) ! [ s-1 cm+3 ] |
|---|
| 1034 | k41p_shved = 7.5d7/sqrt(tt) ! [ s-1 atm-1 ] |
|---|
| 1035 | k41p_shved = k41p_shved * 1.38d-16/1013250. * tt ! [ s-1 cm+3 ] |
|---|
| 1036 | k41p_starr_hannock = 6.27d3 ! [ s-1 torr-1 ] |
|---|
| 1037 | |
|---|
| 1038 | if (iopt41.eq.1) then |
|---|
| 1039 | k41p_1 = k41p_starr_hannock * |
|---|
| 1040 | @ 760.*1.38d-16/1013250. * tt ! [ s-1 cm+3 ] |
|---|
| 1041 | elseif (iopt41.eq.2) then |
|---|
| 1042 | k41p_1 = 1.6d-12 * exp( -1169/tt + 77601/tt**2.d0 ) |
|---|
| 1043 | end if |
|---|
| 1044 | k41p_1 = k41p_1 * rf41 |
|---|
| 1045 | k41_1 = k41p_1 * exp(dble( -ee * 205.9/tt )) |
|---|
| 1046 | k41_2 = k41_1 |
|---|
| 1047 | k41p_2 = k41_2 * exp(dble( -ee * (-232.9)/tt )) |
|---|
| 1048 | k41_3 = k41_1 |
|---|
| 1049 | k41p_3 = k41_3 * exp(dble( -ee * (-258.6)/tt )) |
|---|
| 1050 | k41_4 = k41_1 |
|---|
| 1051 | k41p_4 = k41_4 * exp(dble( -ee * (-285.0)/tt )) |
|---|
| 1052 | |
|---|
| 1053 | !k41p_1 = k41p_1 * 1.d-6 |
|---|
| 1054 | !k41p_2 = k41p_2 * 1.d-6 |
|---|
| 1055 | |
|---|
| 1056 | c k41iso : 63(v) + co2 ---> 63(v-1) + co2(001) + de |
|---|
| 1057 | ! k41iso_v v=1,2,3 |
|---|
| 1058 | ! de = -253 cm-1 when v=1 |
|---|
| 1059 | ! de = -278 cm-1 when v=2 |
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| 1060 | ! de = -303 cm-1 when v=3 |
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| 1061 | |
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| 1062 | k41iso_1 = k41_1 |
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| 1063 | k41iso_1p = k41iso_1 * exp(dble( -ee * (-253.)/tt )) |
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| 1064 | k41iso_2 = k41iso_1 |
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| 1065 | k41iso_2p = k41iso_2 * exp(dble( -ee * (-278.)/tt )) |
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| 1066 | k41iso_3 = k41iso_1 |
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| 1067 | k41iso_3p = k41iso_3 * exp(dble( -ee * (-303.)/tt )) |
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| 1068 | |
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| 1069 | |
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| 1070 | |
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| 1071 | c k42 : co(v) + co ---> co(v-1) + co(1) + de=-26.481 si v=2 K42 |
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| 1072 | ! -52.8940 si v=3 k42b |
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| 1073 | ! -79.2402 si v=4 k42c |
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| 1074 | ! tomado de stepanova & shved (ellos de powell, 1975), ver pg .. l5 |
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| 1075 | ! solo para v=2 : |
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| 1076 | |
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| 1077 | k42 = 2.89d-10 * (1./sqrt(tt) + 67.4/tt**1.5) * |
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| 1078 | @ exp(dble(24.78/tt)) |
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| 1079 | k42 = k42 * rf42 |
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| 1080 | k42b = k42 |
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| 1081 | k42c = k42 |
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| 1082 | k42p = k42 * exp(dble( -ee * (-26.481)/tt )) |
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| 1083 | k42bp = k42b * exp(dble( -ee * (-52.894)/tt )) |
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| 1084 | k42cp = k42c * exp(dble( -ee * (-79.24)/tt )) |
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| 1085 | |
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| 1086 | c k42iso : 63(v) + 63 ---> 63(v-1) + 63(1) + de=-25.31 si v=2 K42iso |
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| 1087 | ! -50.57 si v=3 k42isob |
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| 1088 | ! tomado de stepanova & shved (ellos de powell, 1975), ver pg .. l5 |
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| 1089 | ! solo para v=2 : |
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| 1090 | |
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| 1091 | k42iso = k42 |
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| 1092 | k42isop = k42iso * exp(dble( -ee * (-25.31)/tt )) |
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| 1093 | k42isob = k42 |
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| 1094 | k42isobp = k42isob * exp(dble( -ee * (-50.57)/tt )) |
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| 1095 | |
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| 1096 | |
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| 1097 | c k43 : co(v) + o3p ---> co(v-1) + o3p + de=2143 |
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| 1098 | ! tomado de lewittes et. al, 1978 para v=1 |
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| 1099 | |
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| 1100 | if (iopt43.eq.1) then |
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| 1101 | tt1 = tt - 300. |
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| 1102 | k43 = 2.85d-14 * exp( dble( 9.5e-3*tt1 + 1.11e-4*tt1**2. ) ) |
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| 1103 | elseif (iopt43.eq.2) then |
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| 1104 | k43 = 1.4d-5 * exp( -10957.d0 / tt + 1.486d6 / tt**2.d0 ) |
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| 1105 | if ( tt.lt.265.0 ) k43 = 2.3d-14 |
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| 1106 | end if |
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| 1107 | k43 = k43 * rf43 |
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| 1108 | k43p = k43 * exp( -ee * dble(2143.3 / tt) ) |
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| 1109 | |
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| 1110 | c k43iso : co63(v) + o3p ---> co63(v-1) + o3p + de=2096 |
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| 1111 | ! Por similitud con el anterior |
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| 1112 | |
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| 1113 | k43iso = k43 |
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| 1114 | k43isop = k43iso * exp( -ee * dble(2096. / tt) ) |
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| 1115 | |
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| 1116 | |
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| 1117 | c k44 : co62(v) + co63 ---> co62(v-1) + co63(1) + de |
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| 1118 | ! basado en Lopez-Valverde et al para el caso v=1, solo usamos este |
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| 1119 | ! k44x x = a --- v=1 de= 147.33 |
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| 1120 | ! b --- v=2 de= 20.7241 |
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| 1121 | ! c --- v=3 de= -5.7 |
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| 1122 | ! d --- v=4 de= -32.0361 |
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| 1123 | |
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| 1124 | k44a = 2.0d-12 * rf44 ! Solo vamos a usar este, no los b,c,d |
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| 1125 | k44b = k44a |
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| 1126 | k44c = k44a |
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| 1127 | k44d = k44a |
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| 1128 | |
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| 1129 | de = 147.33 |
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| 1130 | k44ap = k44a * exp(dble( -ee * de/tt )) |
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| 1131 | de = 20.7241 |
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| 1132 | k44bp = k44b * exp(dble( -ee * de/tt )) |
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| 1133 | de = -5.7 |
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| 1134 | k44cp = k44c * exp(dble( -ee * de/tt )) |
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| 1135 | de = -32.0361 |
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| 1136 | k44dp = k44d * exp(dble( -ee * de/tt )) |
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| 1137 | |
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| 1138 | |
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| 1139 | co2(hcl) + co2 --> co2 + co2 + de(hcl) |
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| 1140 | ! este rate tambien lo usamos para los high combination levels (para tra |
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| 1141 | ! al lte. cualquier valor vale, supongo. es k_vthcl |
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| 1142 | |
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| 1143 | k_vthcl = 3.3d-15 ! similar al valor pequenho del vt2 |
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| 1144 | k_vthcl = k_vthcl * rf_hcl |
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| 1145 | |
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| 1146 | return |
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| 1147 | end |
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