A theoretical study of the vibrational energy spectrum of the HOCl/HClO system on an accurate ab initio potential energy surface

The Journal of Chemical Physics ◽

10.1063/1.480069 ◽

1999 ◽

Vol 111 (16) ◽

pp. 7446-7456 ◽

Author(s):

Kirk A. Peterson ◽

Sergei Skokov ◽

Joel M. Bowman

Keyword(s):

Energy Spectrum ◽

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Theoretical Study ◽

Vibrational Energy

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Theoretical study of the dynamics of Cl + O3 reaction I. Ab initio potential energy surface and quasiclassical trajectory results

Physical Chemistry Chemical Physics ◽

10.1039/c0cp02793f ◽

2011 ◽

Vol 13 (18) ◽

pp. 8537 ◽

Author(s):

J. F. Castillo ◽

F. J. Aoiz ◽

B. Martínez-Haya

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Theoretical Study

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Theoretical Study of the Metal Oxidation Reaction Ti + O2→ TiO + O: Ab Initio Calculation of the Potential Energy Surface and Classical Trajectory Analysis

The Journal of Physical Chemistry A ◽

10.1021/jp014568l ◽

2002 ◽

Vol 106 (17) ◽

pp. 4350-4357 ◽

Author(s):

Hideo Sakurai ◽

Shigeki Kato

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Ab Initio Calculation ◽

Oxidation Reaction ◽

Trajectory Analysis ◽

Energy Surface ◽

Theoretical Study ◽

Classical Trajectory ◽

Metal Oxidation

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A theoretical study of ozone isotopic effects using a modified ab initio potential energy surface

The Journal of Chemical Physics ◽

10.1063/1.1488577 ◽

2002 ◽

Vol 117 (4) ◽

pp. 1536-1543 ◽

Author(s):

Yi Qin Gao ◽

Wei-Chen Chen ◽

R. A. Marcus

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Theoretical Study ◽

Isotopic Effects

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Theoretical study of the H+Br2 and Mu+Br2 reactions: A new ab initio potential energy surface and quantum dynamics calculations

Chemical Physics ◽

10.1016/j.chemphys.2007.02.017 ◽

2007 ◽

Vol 334 (1-3) ◽

pp. 109-116 ◽

Author(s):

Toshiyuki Takayanagi

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Quantum Dynamics ◽

Energy Surface ◽

Theoretical Study

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An ab initio potential energy surface and vibrational energy levels of HXeBr

Chinese Chemical Letters ◽

10.1016/j.cclet.2008.03.019 ◽

2008 ◽

Vol 19 (5) ◽

pp. 627-630 ◽

Author(s):

Zheng Guo Huang ◽

En Cui Yang ◽

Dai Qian Xie

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Vibrational Energy ◽

Energy Levels ◽

Vibrational Energy Levels

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Kinetics theoretical study of the O(3P) + C2H6 reaction on an ab initio-based global potential energy surface

Theoretical Chemistry Accounts ◽

10.1007/s00214-020-02695-9 ◽

2020 ◽

Vol 139 (12) ◽

Author(s):

M. Garcia-Chamorro ◽

J. C. Corchado ◽

J. Espinosa-Garcia

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Theoretical Study

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An ab initio potential energy surface and vibrational energy levels of HXeO

Chemical Physics ◽

10.1016/j.chemphys.2009.03.002 ◽

2009 ◽

Vol 359 (1-3) ◽

pp. 34-39 ◽

Author(s):

Zhengguo Huang

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Vibrational Energy ◽

Energy Levels ◽

Vibrational Energy Levels

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Vibrational energy levels of methyl chloride calculated from full dimensional ab initio potential energy surface

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2008.06.001 ◽

2008 ◽

Vol 252 (1) ◽

pp. 17-21 ◽

Author(s):

Andrei Vladimirovich Nikitin

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Vibrational Energy ◽

Energy Levels ◽

Methyl Chloride ◽

Vibrational Energy Levels

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Modeling of vibrational energy levels of methane from the Ab initio constructed potential energy surface

Optics and Spectroscopy ◽

10.1134/s0030400x09020052 ◽

2009 ◽

Vol 106 (2) ◽

pp. 176-182 ◽

Author(s):

A. V. Nikitin

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Vibrational Energy ◽

Energy Levels ◽

Vibrational Energy Levels

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ChemInform Abstract: An ab initio Potential Energy Surface and Vibrational Energy Levels of HXeBr.

10.1002/chin.200838001 ◽

2008 ◽

Vol 39 (38) ◽

Author(s):

Zheng Guo Huang ◽

En Cui Yang ◽

Dai Qian Xie

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Vibrational Energy ◽

Energy Levels ◽

Vibrational Energy Levels

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