A model analytic potential energy function for formyl radical decomposition

Seon Woog Cho; William L. Hase; Kandadai N. Swamy

doi:10.1021/j100382a012

A model analytic potential energy function for formyl radical decomposition

Seon Woog Cho, William L. Hase, Kandadai N. Swamy

Chemistry and Biochemistry

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Abstract

An analytic function for the ground-electronic-state HCO → H + CO potential energy surface is presented. Both experimental and ab initio data are used to derive parameters for the potential energy surface. Bound-state eigenvalues are obtained, and the results show good agreement with reported experimental and theoretical values. The analytic function is quite flexible and can be easily adjusted to determine how specific potential energy surface properties affect state-specific unimolecular decomposition.

Original language	English
Pages (from-to)	7371-7377
Number of pages	7
Journal	Journal of physical chemistry
Volume	94
Issue number	19
DOIs	https://doi.org/10.1021/j100382a012
State	Published - 1990

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title = "A model analytic potential energy function for formyl radical decomposition",

abstract = "An analytic function for the ground-electronic-state HCO → H + CO potential energy surface is presented. Both experimental and ab initio data are used to derive parameters for the potential energy surface. Bound-state eigenvalues are obtained, and the results show good agreement with reported experimental and theoretical values. The analytic function is quite flexible and can be easily adjusted to determine how specific potential energy surface properties affect state-specific unimolecular decomposition.",

author = "Cho, {Seon Woog} and Hase, {William L.} and Swamy, {Kandadai N.}",

year = "1990",

doi = "10.1021/j100382a012",

language = "English",

volume = "94",

pages = "7371--7377",

journal = "Journal of physical chemistry",

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T1 - A model analytic potential energy function for formyl radical decomposition

AU - Cho, Seon Woog

AU - Hase, William L.

AU - Swamy, Kandadai N.

PY - 1990

Y1 - 1990

N2 - An analytic function for the ground-electronic-state HCO → H + CO potential energy surface is presented. Both experimental and ab initio data are used to derive parameters for the potential energy surface. Bound-state eigenvalues are obtained, and the results show good agreement with reported experimental and theoretical values. The analytic function is quite flexible and can be easily adjusted to determine how specific potential energy surface properties affect state-specific unimolecular decomposition.

AB - An analytic function for the ground-electronic-state HCO → H + CO potential energy surface is presented. Both experimental and ab initio data are used to derive parameters for the potential energy surface. Bound-state eigenvalues are obtained, and the results show good agreement with reported experimental and theoretical values. The analytic function is quite flexible and can be easily adjusted to determine how specific potential energy surface properties affect state-specific unimolecular decomposition.

UR - http://www.scopus.com/inward/record.url?scp=0013676184&partnerID=8YFLogxK

U2 - 10.1021/j100382a012

DO - 10.1021/j100382a012

M3 - Article

AN - SCOPUS:0013676184

SN - 0022-3654

VL - 94

SP - 7371

EP - 7377

JO - Journal of physical chemistry

JF - Journal of physical chemistry

IS - 19

ER -

A model analytic potential energy function for formyl radical decomposition

Abstract

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