Validating potential energy surfaces for classical trajectory calculations

Huw O. Pritchard

doi:10.1039/c5ra06732d

Validating potential energy surfaces for classical trajectory calculations

RSC Advances ◽

10.1039/c5ra06732d ◽

2015 ◽

Vol 5 (77) ◽

pp. 62805-62812 ◽

Cited By ~ 1

Author(s):

Huw O. Pritchard

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Classical Trajectory ◽

Energy Distributions ◽

Trajectory Calculations ◽

Energy Surfaces

Potential energy distributions for normal and reacting molecules.

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Accuracy of the energy partitioning data obtained by classical trajectory calculations on potential energy surfaces constructed by interpolation: H2CO→H2 + CO as an example

The Journal of Chemical Physics ◽

10.1063/1.1287326 ◽

2000 ◽

Vol 113 (8) ◽

pp. 3098-3103 ◽

Cited By ~ 10

Author(s):

Bong June Sung ◽

Myung Soo Kim

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Classical Trajectory ◽

Energy Partitioning ◽

Trajectory Calculations ◽

Energy Surfaces

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The OH + D2→ HOD + D angle–velocity distribution: quasi-classical trajectory calculations on the YZCL2 and WSLFH potential energy surfaces and comparison with experiments at ET = 0.28 eV

Physical Chemistry Chemical Physics ◽

10.1039/b915297k ◽

2009 ◽

Vol 11 (48) ◽

pp. 11520 ◽

Cited By ~ 13

Author(s):

José Daniel Sierra ◽

Rodrigo Martínez ◽

Jordi Hernando ◽

Miguel González

Keyword(s):

Potential Energy ◽

Velocity Distribution ◽

Potential Energy Surfaces ◽

Classical Trajectory ◽

Trajectory Calculations ◽

Energy Surfaces ◽

Comparison With Experiments

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The stereodynamic properties of the F + HO (v,j) → HF + O reaction on1A′ and3A′ potential energy surfaces by quasi-classical trajectory calculations: Initial excitation effect (v= 1–3,j= 0 andv= 0,j= 1–3)

Chinese Physics B ◽

10.1088/1674-1056/22/6/063401 ◽

2013 ◽

Vol 22 (6) ◽

pp. 063401 ◽

Cited By ~ 4

Author(s):

Dan Zhao ◽

Tian-Shu Chu ◽

Ce Hao

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Classical Trajectory ◽

Trajectory Calculations ◽

Initial Excitation ◽

Energy Surfaces

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Vector correlation in the He+H2+→HeH++H reaction: A quasi-classical trajectory study on two potential energy surfaces

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.05.015 ◽

2009 ◽

Vol 908 (1-3) ◽

pp. 117-121 ◽

Cited By ~ 11

Author(s):

Xinguo Liu ◽

Hao Kong ◽

Wenwu Xu ◽

Jingjuan Liang ◽

Fujian Zong ◽

...

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Classical Trajectory ◽

Vector Correlation ◽

Energy Surfaces

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Dynamics of the O(1D) D2 reaction: A comparison between crossed molecular beam experiments and quasiclassical trajectory calculations on the lowest three potential energy surfaces

Molecular Physics ◽

10.1080/149920500058077 ◽

2005 ◽

Vol 103 (13) ◽

pp. 1703-1714 ◽

Cited By ~ 15

Author(s):

N. Balucani ◽

P. Casavecchia ◽

F. J. Aoiz ◽

L. Banares ◽

J. F. Castillo ◽

...

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Molecular Beam ◽

Trajectory Calculations ◽

Energy Surfaces ◽

Crossed Molecular Beam

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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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Differential Cross Sections for the F + H2Reaction: A Comparison of Classical Trajectory Results for Two Potential Energy Surfaces

Journal of the Chinese Chemical Society ◽

10.1002/jccs.199700098 ◽

1997 ◽

Vol 44 (6) ◽

pp. 635-639

Author(s):

Frank E. Budenholzer ◽

Miao-Chuan Lin

Keyword(s):

Potential Energy ◽

Cross Sections ◽

Differential Cross ◽

Potential Energy Surfaces ◽

Classical Trajectory ◽

Differential Cross Sections ◽

Energy Surfaces

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Quasiclassical trajectory calculations of the thermal rate coefficient for the oxygen atom + hydroxyl .fwdarw. oxygen + hydrogen atom reaction on realistic double many-body expansion potential energy surfaces for ground-state hydroperoxy

The Journal of Physical Chemistry ◽

10.1021/j100326a059 ◽

1988 ◽

Vol 92 (15) ◽

pp. 4552-4555 ◽

Cited By ~ 42

Author(s):

L. A. M. Quintales ◽

A. J. C. Varandas ◽

J. M. Alvarino

Keyword(s):

Hydrogen Atom ◽

Oxygen Atom ◽

Potential Energy ◽

Ground State ◽

Potential Energy Surfaces ◽

Rate Coefficient ◽

Many Body ◽

Trajectory Calculations ◽

Energy Surfaces

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Quasiclassical trajectory calculations of the diatom–diatom reaction OH+Cl2→HOCl+Cl using two model potential energy surfaces

Chemical Physics ◽

10.1016/s0301-0104(97)00382-0 ◽

1998 ◽

Vol 229 (2-3) ◽

pp. 233-244 ◽

Cited By ~ 2

Author(s):

A.M. Kosmas ◽

E. Drougas

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Model Potential ◽

Trajectory Calculations ◽

Energy Surfaces

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Quasiclassical Trajectory Calculations of Mg(3s3p1P1) + H2(υ = 0,N= 1) → MgH (υ,N) + H: Trajectory and Angular Momentum Analysis on Improved ab Initio Potential Energy Surfaces

The Journal of Physical Chemistry A ◽

10.1021/jp002352y ◽

2001 ◽

Vol 105 (1) ◽

pp. 41-47 ◽

Cited By ~ 12

Author(s):

Yu-Ming Hung ◽

King-Chuen Lin

Keyword(s):

Angular Momentum ◽

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Trajectory Calculations ◽

Energy Surfaces

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