Improve excited species handeling in FFCM1(-) #173
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
alongd
force-pushed
the
FFCM
branch
2 times, most recently
from
734b9ec
to
a5ffda9
Compare
- C radical was changed from multiplicity 5 to 3, and is now explicitly called C(T) - Both forms of the CH radical are now included, CH(D) and CH(Q), along with thermo data - CH2 radicals are now explicitly called either CH2(S) or CH2(T). [previously was CH2 and CH2(S)] - Reactions involving the excited CH state, CH(T), were added - All reactions are now reversible - The excited state of OH radicals was not added yet (commented-out)
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
This PR includes some modifications to the FFCM library for better representation of the different multiplicities:
related to #171 and #172
This should not be merged yet. We should first see if the different excitation states coincide with our rate rules, and whether this is the approach we'd like to take.