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Added Kinetics Data for Hydrogen Abstraction by Chlorine Atom #257

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Merged
alongd merged 10 commits into from
Mar 24, 2018
Merged

Added Kinetics Data for Hydrogen Abstraction by Chlorine Atom #257

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7d34e05
Created Chlorinated_Hydrocarbons thermo library, which consists of 51…
Mar 17, 2018
1f0915a
Added GAV's and longDistanceInteractions_noncyclic for chlorinated hy…
Mar 8, 2018
24c9e6c
Added Cl_rad group to H_Abstraction reaction family.
Mar 10, 2018
2c2d6a3
Added 41 training reactions for H_Abstractions by chlorine atom.
zjburas Mar 10, 2018
de5b7fd
Added HCl group to H_abstraction reaction family.
Mar 13, 2018
2316a08
Changed ClH to HCl in H_abstraction training reactions.
Mar 13, 2018
07a4ade
Redefined training reaction ranks appropriately for Cl H-abstraction.
Mar 13, 2018
e7c3434
Corrected degeneracy of Chlorine H-abstraction training reactions.
Mar 15, 2018
0b486f6
Added training reactions for H-abstraction from benzylic site of ethy…
Mar 16, 2018
e449a17
Removed whitespaces introduced by recent chlorine-related commits.
zjburas Mar 20, 2018
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24 changes: 24 additions & 0 deletions input/kinetics/families/H_Abstraction/groups.py
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Original file line number Diff line number Diff line change
Expand Up @@ -7056,6 +7056,28 @@
kinetics = None,
)

entry(
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@alongd alongd Mar 13, 2018

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I think we also need to consider HCl as RH so the reverse reaction could also be found

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@zjburas zjburas Mar 13, 2018

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Good catch. Taken care of in new commit below.

index = 442,
label = "Cl_rad",
group =
"""
1 *3 Cl1s u1
""",
kinetics = None,
)

entry(
index = 443,
label = "HCl",
group =
"""
1 *1 Cl1s u0 {2,S}
2 *2 H u0 {1,S}
""",
kinetics = None,
)


tree(
"""
L1: X_H_or_Xrad_H_Xbirad_H_Xtrirad_H
Expand Down Expand Up @@ -7329,6 +7351,7 @@
L3: N5_H
L4: N5dc_H
L5: N5dc/H/NonDeOO
L3: HCl
L1: Y_rad_birad_trirad_quadrad
L2: Y_1centerquadrad
L3: C_quintet
Expand Down Expand Up @@ -7584,6 +7607,7 @@
L7: N3d_rad/OneDeCdd_O
L3: N5_rad
L4: N5dc_rad
L3: Cl_rad
"""
)

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