Potential energy surfaces and reaction dynamics of polyatomic molecules

Mapping Intimacies ◽

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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Potential energy surfaces and reaction dynamics of polyatomic molecules

10.2172/10124759 ◽

1991 ◽

Author(s):

Yan-Tyng Chang

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Polyatomic Molecules ◽

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 ◽

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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Potential energy surfaces for studying the reactions and molecular dynamics of small polyatomic molecules

Gas Kinetics and Energy Transfer ◽

10.1039/9781847556110-00200 ◽

2007 ◽

pp. 200-222 ◽

Author(s):

J. N. Murrell

Keyword(s):

Molecular Dynamics ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Polyatomic Molecules ◽

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 ◽

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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On the representation of potential energy surfaces of polyatomic molecules in normal coordinates

Chemical Physics Letters ◽

10.1016/s0009-2614(01)01381-1 ◽

2002 ◽

Vol 352 (1-2) ◽

pp. 1-7 ◽

Author(s):

Stuart Carter ◽

Nicholas C Handy

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Polyatomic Molecules ◽

Normal Coordinates ◽

Energy Surfaces

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Efficient non-parametric fitting of potential energy surfaces for polyatomic molecules with Gaussian processes

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/49/22/224001 ◽

2016 ◽

Vol 49 (22) ◽

pp. 224001 ◽

Author(s):

Jie Cui ◽

Roman V Krems

Keyword(s):

Potential Energy ◽

Gaussian Processes ◽

Potential Energy Surfaces ◽

Polyatomic Molecules ◽

Energy Surfaces ◽

Parametric Fitting ◽

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On the representation of potential energy surfaces of polyatomic molecules in normal coordinates: II. Parameterisation of the force field

Chemical Physics Letters ◽

10.1016/s0009-2614(03)00552-9 ◽

2003 ◽

Vol 373 (3-4) ◽

pp. 357-365 ◽

Author(s):

Rudolf Burcl ◽

Stuart Carter ◽

Nicholas C Handy

Keyword(s):

Potential Energy ◽

Force Field ◽

Potential Energy Surfaces ◽

Polyatomic Molecules ◽

Normal Coordinates ◽

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 ◽

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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Photodissociation dynamics of polyatomic molecules: the relationship between potential energy surfaces and the breaking of molecular bonds

The Journal of Physical Chemistry ◽

10.1021/j100116a004 ◽

1993 ◽

Vol 97 (14) ◽

pp. 3463-3474 ◽

Author(s):

J. Robert Huber ◽

Reinhard Schinke

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Polyatomic Molecules ◽

Energy Surfaces ◽

The Relationship

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Direct calculation of anharmonic vibrational states of polyatomic molecules using potential energy surfaces calculated from density functional theory

The Journal of Chemical Physics ◽

10.1063/1.480833 ◽

2000 ◽

Vol 112 (6) ◽

pp. 2598-2604 ◽

Author(s):

Nicholas J. Wright ◽

R. Benny Gerber

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Density Functional ◽

Direct Calculation ◽

Polyatomic Molecules ◽

Vibrational States ◽

Functional Theory ◽

Energy Surfaces

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