Thermal rate constants of the N2+O→NO+N reaction using ab initio 3A″ and 3A′ potential energy surfaces

Deepak Bose; Graham V. Candler

doi:10.1063/1.471106

Thermal rate constants of the N2+O→NO+N reaction using ab initio 3A″ and 3A′ potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.471106 ◽

1996 ◽

Vol 104 (8) ◽

pp. 2825-2833 ◽

Cited By ~ 141

Author(s):

Deepak Bose ◽

Graham V. Candler

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Thermal Rate Constants ◽

Energy Surfaces

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Ab Initio/Transition-State Theory Study of the Reactions of Ċ5H9 Species of Relevance to 1,3-Pentadiene, Part I: Potential Energy Surfaces, Thermochemistry, and High-Pressure Limiting Rate Constants

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b06628 ◽

2019 ◽

Vol 123 (42) ◽

pp. 9019-9052 ◽

Cited By ~ 8

Author(s):

Yanjin Sun ◽

Chong-Wen Zhou ◽

Kieran P. Somers ◽

Henry J. Curran

Keyword(s):

High Pressure ◽

Potential Energy ◽

Transition State ◽

Ab Initio ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Energy Surfaces

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Ab initio derived analytical fits of the two lowest triplet potential energy surfaces and theoretical rate constants for the N(4S)+NO(X 2Π) system

The Journal of Chemical Physics ◽

10.1063/1.1586251 ◽

2003 ◽

Vol 119 (5) ◽

pp. 2545-2556 ◽

Cited By ~ 27

Author(s):

P. Gamallo ◽

Miguel González ◽

R. Sayós

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Energy Surfaces

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Benchmark Quantum Mechanical Calculations of Vibrationally Resolved Cross Sections and Rate Constants on ab Initio Potential Energy Surfaces for the F + HD Reaction: Comparisons with Experiments

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b01471 ◽

2016 ◽

Vol 120 (27) ◽

pp. 5288-5299 ◽

Cited By ~ 8

Author(s):

Dario De Fazio ◽

Simonetta Cavalli ◽

Vincenzo Aquilanti

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Cross Sections ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

Energy Surfaces

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Reaction Cross Sections and Rate Constants for the Cl + H2Reaction from Quasiclassical Trajectory Calculation on Two New ab Initio Potential Energy Surfaces

The Journal of Physical Chemistry A ◽

10.1021/jp012421o ◽

2002 ◽

Vol 106 (1) ◽

pp. 176-180 ◽

Cited By ~ 4

Author(s):

Changsheng Shen ◽

Tao Wu ◽

Guanzhi Ju ◽

Wensheng Bian

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Cross Sections ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Reaction Cross ◽

Trajectory Calculation ◽

Quasiclassical Trajectory Calculation ◽

Energy Surfaces ◽

Reaction Cross Sections

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Thermal rate constants of the O2+N→NO+O reaction based on the A2′ and A4′ potential-energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.475132 ◽

1997 ◽

Vol 107 (16) ◽

pp. 6136-6145 ◽

Cited By ~ 101

Author(s):

Deepak Bose ◽

Graham V. Candler

Keyword(s):

Potential Energy ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Thermal Rate Constants ◽

Energy Surfaces

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Is the Ar-Br2(X1Sigma+g van der Waals complex linear rather than T-shaped? A study in terms of ab initio based potential energy surfaces

Molecular Physics ◽

10.1080/002689799164874 ◽

1999 ◽

Vol 96 (7) ◽

pp. 1043-1049 ◽

Cited By ~ 1

Author(s):

F. Y. NAUMKIN

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Van Der Waals ◽

Van Der Waals Complex ◽

Complex Linear ◽

Energy Surfaces

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Master equation lumping for multi-well potential energy surfaces: a bridge between ab initio based rate constant calculations and large kinetic mechanisms

Chemical Engineering Journal ◽

10.1016/j.cej.2021.129954 ◽

2021 ◽

pp. 129954

Author(s):

Luna Pratali Maffei ◽

Matteo Pelucchi ◽

Carlo Cavallotti ◽

Andrea Bertolino ◽

Tiziano Faravelli

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Master Equation ◽

Rate Constant ◽

Potential Energy Surfaces ◽

Kinetic Mechanisms ◽

Energy Surfaces

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Global ab initio potential energy surfaces for the O2(Σ3g−)+O2(Σ3g−) interaction

The Journal of Chemical Physics ◽

10.1063/1.3479395 ◽

2010 ◽

Vol 133 (12) ◽

pp. 124311 ◽

Cited By ~ 30

Author(s):

Massimiliano Bartolomei ◽

Estela Carmona-Novillo ◽

Marta I. Hernández ◽

José Campos-Martínez ◽

Ramón Hernández-Lamoneda

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Energy Surfaces

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Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.1331101 ◽

2001 ◽

Vol 114 (2) ◽

pp. 764 ◽

Cited By ~ 37

Author(s):

Garold Murdachaew ◽

Alston J. Misquitta ◽

Robert Bukowski ◽

Krzysztof Szalewicz

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Intermolecular Potential ◽

Energy Surfaces

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Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F+H2→HF+H reaction on two ab initio potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.477401 ◽

1998 ◽

Vol 109 (17) ◽

pp. 7224-7237 ◽

Cited By ~ 63

Author(s):

J. F. Castillo ◽

B. Hartke ◽

H.-J. Werner ◽

F. J. Aoiz ◽

L. Bañares ◽

...

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Molecular Beam ◽

Quantum Mechanical ◽

Energy Surfaces

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