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.

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 kinetics of the HOSO2 + 3O2 → SO3 + HO2 reaction

2018 ◽  
Vol 20 (9) ◽  
pp. 6677-6687 ◽  
Author(s):  
Tam V.-T. Mai ◽  
Minh V. Duong ◽  
Hieu T. Nguyen ◽  
Lam K. Huynh
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Master Equation ◽  
Electronic Structure Calculations ◽  
Kinetic Mechanism ◽  
Pivotal Role ◽  
Rate Model ◽  
Kinetics Of ◽  
Detailed Kinetic Mechanism ◽  
Structure Calculations

The detailed kinetic mechanism of the HOSO2 + 3O2 reaction, which plays a pivotal role in the atmospheric oxidation of SO2, was investigated using accurate electronic structure calculations and novel master equation/Rice–Ramsperger–Kassel–Marcus (ME/RRKM) rate model.

scholarly journals Comment on “Atmospheric chemistry of oxazole: the mechanism and kinetic studies on oxidation reaction initiated by OH radicals” by A. Shiroudi, M. A. Abdel-Rahman, A. M. El-Nahas and M. Altarawneh, New J. Chem., 2021, 45, 2237

2021 ◽  
Author(s):  
Tam V.-T. Mai ◽  
Lam K. Huynh
Keyword(s):  
Master Equation ◽  
Atmospheric Chemistry ◽  
Oxidation Reaction ◽  
Experimental Studies ◽  
Kinetic Studies ◽  
Oh Radicals ◽  
Rate Model

The large kinetic discrepancy between computational and experimental studies is resolved using the rigorous stochastic RRKM-based master-equation rate model. Detailed mechanistic insights are also revealed to advance its related applications.

scholarly journals Ab initio kinetics predictions for the role of pre-reaction complexes in hydrogen abstraction from 2-butanone by OH radicals

RSC Advances ◽  
2020 ◽  
Vol 10 (55) ◽  
pp. 33205-33212
Author(s):  
Yi Gao ◽  
Yang Zhao ◽  
Qingbao Guan ◽  
Fuke Wang
Keyword(s):  
Ab Initio ◽  
Weak Interactions ◽  
Hydrogen Abstraction ◽  
Oh Radicals ◽  
Schematic Diagram

Schematic diagram of the geometry and corresponding weak interactions in the complex between two reactant monomers.

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
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