Kinetics of hydrogen abstraction from CH3SH by OH radicals: An ab initio RRKM-based master equation study

2020 ◽  
Vol 242 ◽  
pp. 117833 ◽  
Author(s):  
Tam V.-T. Mai ◽  
Hieu T. Nguyen ◽  
Lam K. Huynh
Keyword(s):  
Ab Initio ◽  
Master Equation ◽  
Hydrogen Abstraction ◽  
Oh Radicals ◽  
Kinetics Of

Detailed kinetics of hydrogen abstraction from trans-decalin by OH radicals: the role of hindered internal rotation treatment

2020 ◽  
Vol 22 (44) ◽  
pp. 25740-25746
Author(s):  
Tam V.-T. Mai ◽  
Lam K. Huynh
Keyword(s):  
Master Equation ◽  
Hydrogen Abstraction ◽  
Kinetic Mechanism ◽  
Oh Radicals ◽  
Rate Model ◽  
Wide Range ◽  
Detailed Kinetics ◽  
Kinetics Of ◽  
Detailed Kinetic Mechanism

The detailed kinetic mechanism of the trans-decalin + OH reaction is firstly investigated for a wide range of conditions (T = 200–2000 K & P = 0.76–76000 Torr) using the M06-2X/aug-cc-pVTZ level and stochastic RRKM-based Master equation rate model.

Ab initio dynamics of hydrogen abstraction from N2H4 by OH radicals: an RRKM-based master equation study

2019 ◽  
Vol 21 (42) ◽  
pp. 23733-23741 ◽  
Author(s):  
Tam V.-T. Mai ◽  
Hieu T. Nguyen ◽  
Lam K. Huynh
Keyword(s):  
Ab Initio ◽  
Master Equation ◽  
Hydrogen Abstraction ◽  
Kinetic Mechanism ◽  
Oh Radicals ◽  
Rate Model ◽  
Detailed Kinetic Mechanism ◽  
Wide Condition

The detailed kinetic mechanism of the N2H4 + OH reaction is comprehensively reported for a wide condition range of conditions (i.e., 200–3000 K & 1–7600 Torr) using the CCSD(T)/CBS//M06-2X/6-311++G(3df,2p) level and the RRKM-based master equation rate model.

Ab Initio Study on the Kinetics of Hydrogen Abstraction for the H + Alkene → H2+ Alkenyl Reaction Class

2007 ◽  
Vol 111 (11) ◽  
pp. 2156-2165 ◽  
Author(s):  
Lam K. Huynh ◽  
Sylwester Panasewicz ◽  
Artur Ratkiewicz ◽  
Thanh N. Truong
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Ab Initio Study ◽  
Kinetics Of

scholarly journals Ab initio pressure-dependent reaction kinetics of methyl propanoate radicals

2015 ◽  
Vol 17 (46) ◽  
pp. 31061-31072 ◽  
Author(s):  
Ting Tan ◽  
Xueliang Yang ◽  
Yiguang Ju ◽  
Emily A. Carter
Keyword(s):  
Ab Initio ◽  
Master Equation ◽  
Reaction Kinetics ◽  
Unimolecular Dissociation ◽  
High Level ◽  
Kinetics Of ◽  
Methyl Propanoate

The unimolecular dissociation and isomerization kinetics of the three methyl propanoate (MP) radicals, CH3CH2C(O)OĊH2 (MP-m), CH3ĊHC(O)OCH3 (MP-α), and ĊH2CH2C(O)OCH3 (MP-β), are theoretically investigated using high-level ab initio methods and the Rice–Ramsperger–Kassel–Marcus (RRKM)/master equation (ME) theory.

Reaction Kinetics of CO + HO2→ Products:  Ab Initio Transition State Theory Study with Master Equation Modeling†

2007 ◽  
Vol 111 (19) ◽  
pp. 4031-4042 ◽  
Author(s):  
Xiaoqing You ◽  
Hai Wang ◽  
Elke Goos ◽  
Chih-Jen Sung ◽  
Stephen J. Klippenstein
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Master Equation ◽  
Reaction Kinetics ◽  
Transition State Theory ◽  
State Theory ◽  
Equation Modeling ◽  
Kinetics Of

Energetics and kinetics of various cyano radical hydrogen abstractions

2021 ◽  
Vol 23 (5) ◽  
pp. 3389-3400
Author(s):  
Alexandra D. Burke ◽  
Michael C. Bowman ◽  
Justin M. Turney ◽  
Henry F. Schaefer
Keyword(s):  
Ab Initio ◽  
Rate Constants ◽  
Hydrogen Abstraction ◽  
Cyano Radical ◽  
Kinetics Of

Accurate energetics and rate constants have been obtained for various hydrogen abstraction reactions by the cyano radical using highly accurate ab initio methods.

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