Theoretical study of X + H2 → XH + H and reverse reactions (X = F, Cl, Br, I) using a new empirical potential energy surface

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Abstract

A method for constructing empirical potential surfaces is proposed which is based on the BSBL (bond-strength-bond-length) treatment originally developed to predict kinetic parameters for atom transfer reactions. Quasiclassical trajectory results for X + H2 → HX + H (X = F, Cl, Br, I) and the reverse reactions were used to demonstrate the utility of the new PES for the study of the dynamics and kinetics of metathesis reactions.

Original languageEnglish
Pages (from-to)175-179
Number of pages5
JournalChemical Physics Letters
Volume137
Issue number2
DOIs
Publication statusPublished - Jun 5 1987

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Potential energy surfaces
Bond length
Kinetic parameters
potential energy
Trajectories
Atoms
Kinetics
metathesis
kinetics
trajectories
atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

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title = "Theoretical study of X + H2 → XH + H and reverse reactions (X = F, Cl, Br, I) using a new empirical potential energy surface",
abstract = "A method for constructing empirical potential surfaces is proposed which is based on the BSBL (bond-strength-bond-length) treatment originally developed to predict kinetic parameters for atom transfer reactions. Quasiclassical trajectory results for X + H2 → HX + H (X = F, Cl, Br, I) and the reverse reactions were used to demonstrate the utility of the new PES for the study of the dynamics and kinetics of metathesis reactions.",
author = "G. Lendvay and L. Bicz{\'o}k and T. B{\'e}rces",
year = "1987",
month = "6",
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doi = "10.1016/0009-2614(87)80326-3",
language = "English",
volume = "137",
pages = "175--179",
journal = "Chemical Physics Letters",
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T1 - Theoretical study of X + H2 → XH + H and reverse reactions (X = F, Cl, Br, I) using a new empirical potential energy surface

AU - Lendvay, G.

AU - Biczók, L.

AU - Bérces, T.

PY - 1987/6/5

Y1 - 1987/6/5

N2 - A method for constructing empirical potential surfaces is proposed which is based on the BSBL (bond-strength-bond-length) treatment originally developed to predict kinetic parameters for atom transfer reactions. Quasiclassical trajectory results for X + H2 → HX + H (X = F, Cl, Br, I) and the reverse reactions were used to demonstrate the utility of the new PES for the study of the dynamics and kinetics of metathesis reactions.

AB - A method for constructing empirical potential surfaces is proposed which is based on the BSBL (bond-strength-bond-length) treatment originally developed to predict kinetic parameters for atom transfer reactions. Quasiclassical trajectory results for X + H2 → HX + H (X = F, Cl, Br, I) and the reverse reactions were used to demonstrate the utility of the new PES for the study of the dynamics and kinetics of metathesis reactions.

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U2 - 10.1016/0009-2614(87)80326-3

DO - 10.1016/0009-2614(87)80326-3

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EP - 179

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

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ER -