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Fix carbene chemistry in Klippenstein_Glarborg2016#607

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xiaoruiDong merged 1 commit intomainfrom
fix_kg2016
Feb 24, 2023
Merged

Fix carbene chemistry in Klippenstein_Glarborg2016#607
xiaoruiDong merged 1 commit intomainfrom
fix_kg2016

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@xiaoruiDong
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In the Klippenstein_Glarborg2016 kinetic library, several singlet and triplet carbene reactions are wrongly lumped together. This PR fixes this issue. The problematic reactions are listed below

  • CH4 + CH2 <=> CH3 + CH3
  • CH2 + H2 <=> CH3 + H
  • CH3 + CH2 = C2H4 + H
  • CH2 + H <=> CH + H2
  • CH2 + O <=> CO + H + H
  • CH2 + OH <=> CH2O + H
  • CH2 + CO2 <=> CO + CH2O

In the Klippenstein_Glarborg2016 kinetic library, several singlet and triplet carbene reactions are wrongly lumped together. This PR fixes this issue.
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@kspieks kspieks left a comment

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Thanks for this PR which has an important bug fix! Can you include the original chemkin mechanism file (or maybe a link to it) in this PR discussion just so developers can easily refer to it from this PR in the future? Thanks again!

@xiaoruiDong
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Upload the corresponding mechanism file per request. klippenstein_Glarborg2016.txt

@xiaoruiDong xiaoruiDong merged commit f058b76 into main Feb 24, 2023
@xiaoruiDong xiaoruiDong deleted the fix_kg2016 branch February 24, 2023 18:39
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