An ab initio/RRKM study of the reaction mechanism and product branching ratios of CH3OH+ and CH3OH++ dissociation

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128410 ◽

2020 ◽

Vol 1217 ◽

pp. 128410

Author(s):

Cuiyu Li ◽

Chih-Hao Chin ◽

Tong Zhu ◽

John Zeng Hui Zhang

Keyword(s):

Reaction Mechanism ◽

Ab Initio ◽

Branching Ratios ◽

Product Branching

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An ab initio/RRKM study of the reaction mechanism and product branching ratios of the reactions of ethynyl radical with 1,2-butadiene

Chemical Physics Letters ◽

10.1016/j.cplett.2011.10.064 ◽

2011 ◽

Vol 518 ◽

pp. 29-37 ◽

Author(s):

Adeel Jamal ◽

Alexander M. Mebel

Keyword(s):

Reaction Mechanism ◽

Ab Initio ◽

Branching Ratios ◽

Ethynyl Radical ◽

Product Branching

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Reactions of C2H with 1- and 2-Butynes: An Ab Initio/RRKM Study of the Reaction Mechanism and Product Branching Ratios

The Journal of Physical Chemistry A ◽

10.1021/jp111521j ◽

2011 ◽

Vol 115 (11) ◽

pp. 2196-2207 ◽

Author(s):

Adeel Jamal ◽

Alexander M. Mebel

Keyword(s):

Reaction Mechanism ◽

Ab Initio ◽

Branching Ratios ◽

Product Branching

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An ab initio/RRKM study of the reaction mechanism and product branching ratios of the reactions of ethynyl radical with allene and methylacetylene

Physical Chemistry Chemical Physics ◽

10.1039/b920977h ◽

2010 ◽

Vol 12 (11) ◽

pp. 2606 ◽

Author(s):

Adeel Jamal ◽

Alexander M. Mebel

Keyword(s):

Reaction Mechanism ◽

Ab Initio ◽

Branching Ratios ◽

Ethynyl Radical ◽

Product Branching

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The NCO + NO Reaction Revisited: Ab Initio MO/VRRKM Calculations for Total Rate Constant and Product Branching Ratios

The Journal of Physical Chemistry A ◽

10.1021/jp002637a ◽

2000 ◽

Vol 104 (46) ◽

pp. 10807-10811 ◽

Author(s):

Rongshun Zhu ◽

M. C. Lin

Keyword(s):

Ab Initio ◽

Rate Constant ◽

Branching Ratios ◽

Ab Initio Mo ◽

Product Branching

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Theoretical Studies of Methyleneamino (CH2N) Radical Reactions. 1. Rate Constants and Product Branching Ratios for the CH2N + N2O Process by ab Initio Molecular Orbital/Statistical Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp983175s ◽

1999 ◽

Vol 103 (5) ◽

pp. 601-606 ◽

Author(s):

D. Chakraborty ◽

M. C. Lin

Keyword(s):

Statistical Theory ◽

Ab Initio ◽

Molecular Orbital ◽

Rate Constants ◽

Branching Ratios ◽

Radical Reactions ◽

Theoretical Studies ◽

Product Branching

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Ab Initio Study on the Oxidation of NCN by O (3P): Prediction of the Total Rate Constant and Product Branching Ratios†

The Journal of Physical Chemistry A ◽

10.1021/jp068991b ◽

2007 ◽

Vol 111 (29) ◽

pp. 6766-6771 ◽

Author(s):

R. S. Zhu ◽

M. C. Lin

Keyword(s):

Ab Initio ◽

Rate Constant ◽

Branching Ratios ◽

Ab Initio Study ◽

Product Branching

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Ab Initio Energies and Product Branching Ratios for the O + C3H6Reaction

The Journal of Physical Chemistry A ◽

10.1021/jp0755037 ◽

2007 ◽

Vol 111 (50) ◽

pp. 12977-12984 ◽

Author(s):

Gary D. DeBoer ◽

James A. Dodd

Keyword(s):

Ab Initio ◽

Branching Ratios ◽

Product Branching

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The Reaction of Tricarbon with Acetylene: An Ab Initio/RRKM Study of the Potential Energy Surface and Product Branching Ratios†

The Journal of Physical Chemistry A ◽

10.1021/jp0690300 ◽

2007 ◽

Vol 111 (29) ◽

pp. 6704-6712 ◽

Author(s):

Alexander M. Mebel ◽

Gap-Sue Kim ◽

Vadim V. Kislov ◽

Ralf I. Kaiser

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Branching Ratios ◽

Product Branching

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Prediction of product branching ratios in the C(P3)+C2H2→l-C3H+H∕c-C3H+H∕C3+H2 reaction using ab initio coupled clusters calculations extrapolated to the complete basis set combined with Rice-Ramsperger-Kassel-Marcus and radiationless transition theories

The Journal of Chemical Physics ◽

10.1063/1.2736683 ◽

2007 ◽

Vol 126 (20) ◽

pp. 204310 ◽

Author(s):

A. M. Mebel ◽

V. V. Kislov ◽

M. Hayashi

Keyword(s):

Ab Initio ◽

Branching Ratios ◽

Basis Set ◽

Radiationless Transition ◽

Coupled Clusters ◽

Complete Basis ◽

Complete Basis Set ◽

Product Branching

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Product Branching Ratios of the C(3P) + C2H3(2A‘) and CH(2Π) + C2H2(1Σg+) Reactions and Photodissociation of H2CC⋮CH(2B1) at 193 and 242 nm: an ab Initio/RRKM Study

The Journal of Physical Chemistry A ◽

10.1021/jp012129g ◽

2001 ◽

Vol 105 (51) ◽

pp. 11549-11559 ◽

Author(s):

Thanh Lam Nguyen ◽

Alexander M. Mebel ◽

Sheng H. Lin ◽

Ralf I. Kaiser

Keyword(s):

Ab Initio ◽

Branching Ratios ◽

Product Branching

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