A comparative study of the reaction dynamics of several potential energy surfaces of O(3P)+H2→OH+H. I

George C. Schatz; Albert F. Wagner; Stephen P. Walch; Joel M. Bowman

doi:10.1063/1.441750

A comparative study of the reaction dynamics of several potential energy surfaces of O(3P)+H2→OH+H. I

The Journal of Chemical Physics ◽

10.1063/1.441750 ◽

1981 ◽

Vol 74 (9) ◽

pp. 4984-4996 ◽

Cited By ~ 54

Author(s):

George C. Schatz ◽

Albert F. Wagner ◽

Stephen P. Walch ◽

Joel M. Bowman

Keyword(s):

Potential Energy ◽

Comparative Study ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Energy Surfaces

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A comparative study of the reaction dynamics of several potential energy surfaces for O(3P)+H2 → OH+H. II. Collinear exact quantum and quasiclassical reaction probabilities

The Journal of Chemical Physics ◽

10.1063/1.443394 ◽

1982 ◽

Vol 76 (7) ◽

pp. 3563-3582 ◽

Cited By ~ 41

Author(s):

Ki Tung Lee ◽

Joel M. Bowman ◽

Albert F. Wagner ◽

George C. Schatz

Keyword(s):

Potential Energy ◽

Comparative Study ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Exact Quantum ◽

Energy Surfaces

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A comparative study of the reaction dynamics of the O(3P)+H2 → OH+H reaction on several potential energy surfaces. III. Collinear exact quantum transmission coefficient correction to transition state theory

The Journal of Chemical Physics ◽

10.1063/1.443395 ◽

1982 ◽

Vol 76 (7) ◽

pp. 3583-3596 ◽

Cited By ~ 32

Author(s):

Ki Tung Lee ◽

Joel M. Bowman ◽

Albert F. Wagner ◽

George C. Schatz

Keyword(s):

Potential Energy ◽

Comparative Study ◽

Transition State ◽

Transmission Coefficient ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

Reaction Dynamics ◽

State Theory ◽

Quantum Transmission ◽

Energy Surfaces

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Reaction Dynamics in Polyatomic Molecular Systems: Some Approaches for Constructing Potential Energy Surfaces and Incorporating Quantum Effects in Classical Trajectory Simulations

Molecular Aspects of Biotechnology: Computational Models and Theories ◽

10.1007/978-94-011-2538-3_9 ◽

1992 ◽

pp. 193-235 ◽

Cited By ~ 2

Author(s):

William H. Miller

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Quantum Effects ◽

Classical Trajectory ◽

Molecular Systems ◽

Energy Surfaces ◽

Trajectory Simulations

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Neural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy

The Journal of Chemical Physics ◽

10.1063/1.5003074 ◽

2018 ◽

Vol 148 (24) ◽

pp. 241702 ◽

Cited By ~ 60

Author(s):

Aditya Kamath ◽

Rodrigo A. Vargas-Hernández ◽

Roman V. Krems ◽

Tucker Carrington ◽

Sergei Manzhos

Keyword(s):

Neural Networks ◽

Potential Energy ◽

Vibrational Spectrum ◽

Comparative Study ◽

Gaussian Process ◽

Potential Energy Surfaces ◽

Gaussian Process Regression ◽

Energy Surfaces

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Potential energy surfaces for polyatomic reaction dynamics

Chemical Reviews ◽

10.1021/cr00077a011 ◽

1987 ◽

Vol 87 (1) ◽

pp. 217-236 ◽

Cited By ~ 146

Author(s):

Donald G. Truhlar ◽

Rozeanne. Steckler ◽

Mark S. Gordon

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Energy Surfaces

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Intramolecular Singlet Fission in Quinoidal Bi- and Tetrathiophenes: A Comparative Study of Low-Lying Excited Electronic States and Potential Energy Surfaces

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00737 ◽

2016 ◽

Vol 12 (10) ◽

pp. 5067-5075 ◽

Cited By ~ 10

Author(s):

Mohammad R. Momeni

Keyword(s):

Potential Energy ◽

Comparative Study ◽

Potential Energy Surfaces ◽

Electronic States ◽

Singlet Fission ◽

Excited Electronic States ◽

Energy Surfaces

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Potential energy surfaces and reaction dynamics of polyatomic molecules

10.2172/5926228 ◽

1991 ◽

Author(s):

Yan-Tyng. Chang

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Polyatomic Molecules ◽

Energy Surfaces

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Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb201512011 ◽

2016 ◽

Vol 32 (1) ◽

pp. 119-130 ◽

Cited By ~ 5

Author(s):

Neil-Qiang SU ◽

◽

Jun CHEN ◽

Xin XU ◽

Dong-H. ZHANG ◽

...

Keyword(s):

Neural Network ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Density Functional ◽

Reaction Dynamics ◽

Quantum Reaction ◽

Energy Surfaces ◽

New Generation

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Molecular Potential—Energy Surfaces for Chemical Reaction Dynamics

ChemInform ◽

10.1002/chin.200319289 ◽

2003 ◽

Vol 34 (19) ◽

Author(s):

Michael A. Collins

Keyword(s):

Potential Energy ◽

Chemical Reaction ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Molecular Potential ◽

Chemical Reaction Dynamics ◽

Molecular Potential Energy ◽

Energy Surfaces

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Potential Energy Surfaces of the Gas-Phase SN2 Reactions X- + CH3X = XCH3 + X- (X = F, Cl, Br, I): A Comparative Study by Density Functional Theory and ab Initio Methods

Journal of the American Chemical Society ◽

10.1021/ja00102a034 ◽

1994 ◽

Vol 116 (23) ◽

pp. 10645-10656 ◽

Cited By ~ 99

Author(s):

Liqun Deng ◽

Vicenc Branchadell ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Comparative Study ◽

Gas Phase ◽

Potential Energy Surfaces ◽

Density Functional ◽

Ab Initio Methods ◽

Functional Theory ◽

Sn2 Reactions ◽

Energy Surfaces

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