Theoretical study of the dissociation reaction HFCO→HF+CO: New ab initio potential function and classical trajectory analysis

Takeshi Yamamoto; Shigeki Kato

doi:10.1063/1.474279

Theoretical study of the dissociation reaction HFCO→HF+CO: New ab initio potential function and classical trajectory analysis

The Journal of Chemical Physics ◽

10.1063/1.474279 ◽

1997 ◽

Vol 107 (16) ◽

pp. 6114-6122 ◽

Cited By ~ 34

Author(s):

Takeshi Yamamoto ◽

Shigeki Kato

Keyword(s):

Ab Initio ◽

Potential Function ◽

Trajectory Analysis ◽

Theoretical Study ◽

Classical Trajectory ◽

Dissociation Reaction

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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 ◽

Cited By ~ 3

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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Role of isomerization channel in unimolecular dissociation reaction H2CO→H2+CO: Ab initio global potential energy surface and classical trajectory analysis

The Journal of Chemical Physics ◽

10.1063/1.1523058 ◽

2002 ◽

Vol 117 (24) ◽

pp. 11131-11138 ◽

Cited By ~ 25

Author(s):

Takehiro Yonehara ◽

Shigeki Kato

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Trajectory Analysis ◽

Energy Surface ◽

Classical Trajectory ◽

Unimolecular Dissociation ◽

Dissociation Reaction

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A theoretical study on the vibrationally state-selected hydrogen transfer reaction: NH+3 (ν) + NH3 → NH+4 + NH2. An ab initio MR-SD-CI and classical trajectory approach

Chemical Physics ◽

10.1016/0301-0104(94)00040-9 ◽

1994 ◽

Vol 182 (2-3) ◽

pp. 185-194 ◽

Cited By ~ 20

Author(s):

Hiroto Tachikawa ◽

Shinji Tomoda

Keyword(s):

Ab Initio ◽

Hydrogen Transfer ◽

Transfer Reaction ◽

Theoretical Study ◽

Classical Trajectory ◽

Hydrogen Transfer Reaction ◽

Trajectory Approach

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Parameterization of a potential function for the Ca 2+ -Ne and Ca 2+ -N 2 interactions using high-level ab initio data

Molecular Physics ◽

10.1080/002689700419798 ◽

2000 ◽

Vol 98 (19) ◽

pp. 1565-1573

Author(s):

T. J. Grey, J. D. Gale, D. Nicholson

Keyword(s):

Ab Initio ◽

Potential Function ◽

High Level

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Classical Trajectory Analysis of the Reaction F+H2→HF+H

The Journal of Chemical Physics ◽

10.1063/1.1675156 ◽

1971 ◽

Vol 54 (5) ◽

pp. 2224-2236 ◽

Cited By ~ 112

Author(s):

Richard L. Jaffe ◽

James B. Anderson

Keyword(s):

Trajectory Analysis ◽

Classical Trajectory

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Theoretical Study of Ceramic Interfaces Using Ab Initio Pseudopotential Method.

Materia Japan ◽

10.2320/materia.37.569 ◽

1998 ◽

Vol 37 (7) ◽

pp. 569-572

Author(s):

Masanori Kohyama

Keyword(s):

Ab Initio ◽

Theoretical Study ◽

Pseudopotential Method ◽

Ceramic Interfaces

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Structural evolution and atomic diffusion behavior in the Ce70Al10Cu20 melt under compression: A theoretical study using ab-initio molecular dynamics simulations

Journal of Applied Physics ◽

10.1063/1.4993647 ◽

2017 ◽

Vol 122 (13) ◽

pp. 135106 ◽

Cited By ~ 1

Author(s):

Dongdong Li ◽

Heng Chen ◽

Xiaorui Sun ◽

Bingyan Qu ◽

Rulong Zhou ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Theoretical Study ◽

Structural Evolution ◽

Ab Initio Molecular Dynamics ◽

Atomic Diffusion ◽

Diffusion Behavior ◽

Dynamics Simulations

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DFT and ab initio theoretical study for the CF3S+CO reaction

Journal of Fluorine Chemistry ◽

10.1016/j.jfluchem.2010.10.005 ◽

2011 ◽

Vol 132 (1) ◽

pp. 15-18 ◽

Cited By ~ 3

Author(s):

Yaru Pan ◽

Yizhen Tang ◽

Rongshun Wang

Keyword(s):

Ab Initio ◽

Theoretical Study

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ChemInform Abstract: Tautomerism of 2- and 4-Thiouracil. Ab initio Theoretical Study.

ChemInform ◽

10.1002/chin.199022053 ◽

1990 ◽

Vol 21 (22) ◽

Author(s):

A. LES ◽

L. ADAMOWICZ

Keyword(s):

Ab Initio ◽

Theoretical Study

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Synthesis, spectroscopy, electrochemistry and thermal study of vanadyl tridentate Schiff base complexes: theoretical study of the structures of compounds by ab initio calculations

Journal of the Iranian Chemical Society ◽

10.1007/s13738-012-0165-5 ◽

2012 ◽

Vol 10 (2) ◽

pp. 347-355 ◽

Cited By ~ 5

Author(s):

Ali Hossein Kianfar ◽

Sanam Asl Khademi ◽

Roghaye Hashemi Fath ◽

Mahmoud Roushani ◽

Mojtaba Shamsipur

Keyword(s):

Schiff Base ◽

Ab Initio Calculations ◽

Ab Initio ◽

Theoretical Study ◽

Thermal Study ◽

Schiff Base Complexes ◽

Tridentate Schiff Base

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