ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database

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

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#174 7 comments 0 reactions 0 assignees View on GitHub

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Topic: Species Representation Type: Feature
Dominant language
Python
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160
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6d 2h
Merged PRs (30d)
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Description

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.

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First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Start by reviewing the related efforts in issues #171 and #172, then examine how AdjList represents radical and excited species. Determine whether vibrationally excited OH* can be represented uniquely and what data or representation changes would be required before implementation can be scoped.

Written by the indexing model from the issue text.

Assessment

Domain
databases
Issue type
Feature
Difficulty
5/5
Estimated time
Over a week
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

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