Excited states and electronic structures of radicals, and their incorporation/representation in RMG

[alongd]

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This issue is related to the recent efforts of including and better representing excited species (#171, #172). We have data for reactions of excited OH* from the FFCM1 project (including thermo for OH*):

CH(D)+O2<=>CO+OH*                             1.800E+11    0.000        0.00
H+O+M<=>OH*+M                                 5.450E+12    0.000        0.00
2OH+H<=>OH*+H2O                               1.450E+15    0.000        0.00
OH*<=>OH                                      1.450E+06    0.000        0.00
OH*+N2<=>OH+N2                                1.080E+11    0.500    -1238.00
OH*+O2<=>OH+O2                                2.100E+12    0.500     -482.00
OH*+H2O<=>OH+H2O                              5.920E+12    0.500     -861.00
OH*+H2<=>OH+H2                                2.950E+12    0.500     -444.00
OH*+CO2<=>OH+CO2                              2.750E+12    0.500     -968.00
OH*+CO<=>OH+CO                                3.230E+12    0.500     -787.00
OH*+CH4<=>OH+CH4                              3.360E+12    0.500     -635.00
OH*+Ar<=>OH+Ar                                1.250E+10    0.500        0.00
OH*+He<=>OH+He                                1.950E+09    0.500        0.00

However, I'm not sure whether we can represent OH* uniquely using AdjList. It is "vibrationally excited", and has the same electronic configuration as the ground state OH radical, see this paper for example.

It might be important for some cases when we compare predictions to experimental results, but perhaps it's not a must-have in RMG right now. In any case, it is worth a discussion.

[rwest]

To help people visualize this:

SMILES: C1CC1C2CC2 3D structure: http://cactus.nci.nih.gov/chemical/structure/C1CC1C2CC2/twirl 2D Image: http://cactus.nci.nih.gov/chemical/structure/C1CC1C2CC2/image Names:

• cyclopropylcyclopropane
• 5685-46-1
• 1,1'-Bicyclopropyl
• Bicyclopropyl
• Cyclopropane, cyclopropyl-
• NSC23690