From c78106e9348c92d120b3d7892b5f8249ced06b94 Mon Sep 17 00:00:00 2001 From: jeehyunatrmg Date: Tue, 25 Mar 2025 12:34:58 -0700 Subject: [PATCH 1/3] Jeehyun Yang added CH3OH+H=CH3+H2O channel. Calculation done by S.J. Klippenstein in 2011 at the QCISD(T)/CBS level of theory --- .../libraries/Klippenstein_Glarborg2016/reactions.py | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py index 240257944b..b5e4d7784a 100644 --- a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py +++ b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py @@ -11208,3 +11208,11 @@ shortDesc = u"""The chemkin file reaction is HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO""", ) +entry( + index = 586, + label = "CH3OH + H <=> CH3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9558e+5, 'cm^3/(mol*s)'), n=2.485, Ea=(52234, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Added from Moses et al., Astrophysical Journal, 737:15 (37pp), 2011. The ab-initio calculation was done by Stephen J. Klippenstein at the QCISD(T)/CBS//QCISD(T)/cc-pVTZ with the spin-restricted formalism using the MOLPRO""", +) + From fa880202508f4c331ff0867932e2c672a72a5239 Mon Sep 17 00:00:00 2001 From: jeehyunatrmg Date: Tue, 25 Mar 2025 12:39:48 -0700 Subject: [PATCH 2/3] corrected balancing --- input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py index b5e4d7784a..2da909ae7e 100644 --- a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py +++ b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py @@ -11210,7 +11210,7 @@ entry( index = 586, - label = "CH3OH + H <=> CH3 + OH", + label = "CH3OH + H <=> CH3 + H2O", degeneracy = 1, kinetics = Arrhenius(A=(2.9558e+5, 'cm^3/(mol*s)'), n=2.485, Ea=(52234, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""Added from Moses et al., Astrophysical Journal, 737:15 (37pp), 2011. The ab-initio calculation was done by Stephen J. Klippenstein at the QCISD(T)/CBS//QCISD(T)/cc-pVTZ with the spin-restricted formalism using the MOLPRO""", From e016496d85410788cdb31772a1e06faf17e35573 Mon Sep 17 00:00:00 2001 From: jeehyunatrmg Date: Tue, 25 Mar 2025 13:41:19 -0700 Subject: [PATCH 3/3] fixed activation energy --- input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py index 2da909ae7e..8d521a168b 100644 --- a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py +++ b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py @@ -11212,7 +11212,7 @@ index = 586, label = "CH3OH + H <=> CH3 + H2O", degeneracy = 1, - kinetics = Arrhenius(A=(2.9558e+5, 'cm^3/(mol*s)'), n=2.485, Ea=(52234, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.9558e+5, 'cm^3/(mol*s)'), n=2.485, Ea=(5223, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""Added from Moses et al., Astrophysical Journal, 737:15 (37pp), 2011. The ab-initio calculation was done by Stephen J. Klippenstein at the QCISD(T)/CBS//QCISD(T)/cc-pVTZ with the spin-restricted formalism using the MOLPRO""", )