A model analytic potential energy function for formyl radical decomposition

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

Research output: Contribution to journalArticle

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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 languageEnglish
Pages (from-to)7371-7377
Number of pages7
JournalJournal of physical chemistry
Volume94
Issue number19
DOIs
StatePublished - Jan 1 1990

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