An analytic function describing the H+C2H4⇌ C2H5 potential energy surface

William L. Hase, Gerald Mrowka, Richard J. Brudzynski, Christine S. Sloane

Research output: Contribution to journalArticlepeer-review

60 Scopus citations

Abstract

Ab initio SCF calculations, using the unrestricted STO-3G and 4-31G approximations, were carried out to determine the minimum energy path for H-atom addition to ethylene, the angular width of the H-atom addition entrance channel, and the reaction path for H-atom migration between the carbon atoms. The accuracy of the calculations is discussed. Using spectroscopic, thermodynamic, and the ab initio information, an analytic function is derived for the H+C2H4⇌C2H5 potential energy surface. The analytic function is highly flexible and can be adjusted to fit more accurate quantum mechanical results as they become available.

Original languageEnglish
Pages (from-to)3548-3562
Number of pages15
JournalThe Journal of Chemical Physics
Volume69
Issue number8
DOIs
StatePublished - 1978

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