ReactionMechanismGenerator / ReactionMechanismGenerator/T3
Consider several multiplicities when sending reactions to QM
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- Dominant language
- Python
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- 14
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Description
A single reaction from RMG may actually occur on two PESs.
E.g., H-abstraction between two radicals may occur on a singlet or a triplet PES:
R1. + R2.H <=> R1H + R2..
RMG won't really know whether R2.. is more stable as a singlet or as a triplet (it'll assume a triplet). Both reactions should be computed. If the radicals of R2.. are adjacent it might be a disprop reaction (and then most likely that only the singlet surface should be explored unless R2.. is O2 or S2), but if they are not adjacent (H abstraction), the both multiplicities are are likely to be important.
A correction factor should be added to the rate (the correction factor isn't trivial, it's not simply 1/2)
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- Read the whole issue, then the project's contributing guide.
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Research direction
No files or tests are named. Start by tracing the reaction path that sends RMG reactions to quantum-chemistry calculations, then determine how singlet and triplet multiplicities and rate corrections are represented. Done means both relevant surfaces are computed and a justified, nontrivial correction factor is applied.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100