Skip to content

Improve excited species handeling in FFCM1(-)#173

Merged
KEHANG merged 1 commit into
masterfrom
FFCM
Mar 21, 2017
Merged

Improve excited species handeling in FFCM1(-)#173
KEHANG merged 1 commit into
masterfrom
FFCM

Conversation

@alongd

@alongd alongd commented Mar 21, 2017

Copy link
Copy Markdown
Member

This PR includes some modifications to the FFCM library for better representation of the different multiplicities:

  • 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)

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.

@alongd alongd force-pushed the FFCM branch 2 times, most recently from 734b9ec to a5ffda9 Compare March 21, 2017 01:33
- 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)
@KEHANG KEHANG merged commit 902e4f7 into master Mar 21, 2017
@KEHANG KEHANG deleted the FFCM branch March 21, 2017 16:49
JacksonBurns pushed a commit that referenced this pull request Mar 23, 2026
Specify StochasticDiffEq version to fix builds for now
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants