Analytic function for the H + CH3 ⇄ CH4 potential energy surface

Ronald J. Duchovic; William L. Hase; H. Bernhard Schlegel

doi:10.1021/j150651a021

Analytic function for the H + CH₃ ⇄ CH₄ potential energy surface

Ronald J. Duchovic, William L. Hase, H. Bernhard Schlegel

Chemistry and Biochemistry

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Abstract

An analytic function for the ground electronic state CH₄ ⇄ ·CH₃ + •H potential energy surface is proposed. This model makes use of a switching-function formalism and is based on both spectroscopic data and ab initio calculations at the MP4/6-31G** level. The proposed general symmetric analytic potential is suitable for use in quasiclassical trajectory studies of the CH₄ ⇄ ·CH₃ + •H reaction.

Original language	English
Pages (from-to)	1339-1347
Number of pages	9
Journal	Journal of physical chemistry
Volume	88
Issue number	7
DOIs	https://doi.org/10.1021/j150651a021
State	Published - 1984

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title = "Analytic function for the H + CH3 ⇄ CH4 potential energy surface",

abstract = "An analytic function for the ground electronic state CH4 ⇄ ·CH3 + •H potential energy surface is proposed. This model makes use of a switching-function formalism and is based on both spectroscopic data and ab initio calculations at the MP4/6-31G** level. The proposed general symmetric analytic potential is suitable for use in quasiclassical trajectory studies of the CH4 ⇄ ·CH3 + •H reaction.",

author = "Duchovic, {Ronald J.} and Hase, {William L.} and Schlegel, {H. Bernhard}",

year = "1984",

doi = "10.1021/j150651a021",

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volume = "88",

pages = "1339--1347",

journal = "Journal of physical chemistry",

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T1 - Analytic function for the H + CH3 ⇄ CH4 potential energy surface

AU - Duchovic, Ronald J.

AU - Hase, William L.

AU - Schlegel, H. Bernhard

PY - 1984

Y1 - 1984

N2 - An analytic function for the ground electronic state CH4 ⇄ ·CH3 + •H potential energy surface is proposed. This model makes use of a switching-function formalism and is based on both spectroscopic data and ab initio calculations at the MP4/6-31G** level. The proposed general symmetric analytic potential is suitable for use in quasiclassical trajectory studies of the CH4 ⇄ ·CH3 + •H reaction.

AB - An analytic function for the ground electronic state CH4 ⇄ ·CH3 + •H potential energy surface is proposed. This model makes use of a switching-function formalism and is based on both spectroscopic data and ab initio calculations at the MP4/6-31G** level. The proposed general symmetric analytic potential is suitable for use in quasiclassical trajectory studies of the CH4 ⇄ ·CH3 + •H reaction.

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U2 - 10.1021/j150651a021

DO - 10.1021/j150651a021

M3 - Article

AN - SCOPUS:20544477119

SN - 0022-3654

VL - 88

SP - 1339

EP - 1347

JO - Journal of physical chemistry

JF - Journal of physical chemistry

IS - 7

ER -

Analytic function for the H + CH₃ ⇄ CH₄ potential energy surface

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