Model Exploration
Resources that contained experimental and theoretcial lifetimes of the A2Sigma+ state of SH were first compiled into a folder. The tabular and graphical data for the PEC, SOC, AMC, and DMC of SH were then put together in a presentation to be selected. The values of the selected curves were tabulated in an excel file.
The tabulated values were then adapted into a Duo input format , an example for the PEC is
poten 1
name "X2Pi"
lambda 1
type grid
units bohr Eh
values
1.80 -397.977124911637
2.00 -398.069447034883
2.20 -398.118213599961
2.30 -398.132216135003
2.40 -398.141939997620
2.50 -398.148041343493
2.60 -398.151168796324
2.70 -398.152293289318
2.80 -398.151964547758
2.90 -398.150591870526
3.00 -398.148591036655
3.20 -398.143576997372
3.40 -398.138363894421
3.60 -398.133722154341
3.80 -398.129965057216
4.00 -398.127114468851
4.40 -398.123567684201
4.80 -398.121797654740
5.20 -398.120893651238
6.00 -398.120098249780
7.00 -398.119722431087
8.00 -398.119278999508
end
poten 2
name "4Sigma-"
lambda 0
symmetry -
mult 4
type grid
units bohr Eh
values
1.80 -397.896858882928
2.00 -397.987716709002
2.20 -398.038935173351
2.30 -398.057117274219
2.40 -398.073205850342
2.50 -398.086717781698
2.60 -398.097991331755
2.70 -398.107430706572
2.80 -398.115377535586
2.90 -398.122100515095
3.00 -398.127808099776
3.20 -398.136798448342
3.40 -398.143319503665
3.60 -398.148049924621
3.80 -398.151488012120
4.00 -398.154001176550
4.40 -398.157232856648
4.80 -398.159037055984
5.20 -398.160035409451
6.00 -398.160776088576
7.00 -398.160745950653
8.00 -398.160449513661
end
poten 3
name "2Sigma-"
lambda 0
mult 2
symmetry -
type grid
units bohr Eh
values
1.80 -397.884096594662
2.00 -397.976640885716
2.20 -398.025777984197
2.30 -398.040562269012
2.40 -398.049417458064
2.50 -398.056748998662
2.60 -398.065638697911
2.70 -398.074472219214
2.80 -398.082799537887
2.90 -398.090527087899
3.00 -398.097647975182
3.20 -398.110143452165
3.40 -398.120495661705
3.60 -398.128966708247
3.80 -398.135833124383
4.00 -398.141359464496
4.40 -398.149300969135
4.80 -398.154271394012
5.20 -398.157296043106
6.00 -398.160093237766
7.00 -398.161017448100
8.00 -398.160875062838
end
poten 4
name "4Pi"
lambda 1
mult 4
type grid
units bohr Eh
values
1.80 -397.732340420803
2.00 -397.827508043732
2.20 -397.901671103388
2.30 -397.930717884607
2.40 -397.955071541732
2.50 -397.976518082263
2.60 -397.995764386058
2.70 -398.013205524701
2.80 -398.029079411216
2.90 -398.043536958794
3.00 -398.056683481912
3.20 -398.079372762368
3.40 -398.097761098079
3.60 -398.112452623624
3.80 -398.124042110832
4.00 -398.133084149734
4.40 -398.145421791584
4.80 -398.152548762501
5.20 -398.156530735515
6.00 -398.159770100080
7.00 -398.160527201591
8.00 -398.160398249636
end
Similarly, adaptations were made for the SOC, AMC, and DMC files.