Ab initio potential energy curve for CH bond dissociation in methane

Ronald J. Duchovic, William L. Hase, H. Bernhard Schlegel, Michael J. Frisch, Krishnan Raghavachari

Research output: Contribution to journalArticle

68 Scopus citations

Abstract

Ab initio calculations on CH4 → CH3 + H were performed at the MP4/6-31G** level including all single, double triple and quadruple excitations. Although triple excitations have little effect on the dissociation energy, they are very important in the 2-3 Å range. The potential curve appears to rise more sharply than a Morse curve in this region. Correlation effects are not important for the HCH angle optimization.

Original languageEnglish
Pages (from-to)120-125
Number of pages6
JournalChemical Physics Letters
Volume89
Issue number2
DOIs
StatePublished - Jun 11 1982

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    Duchovic, R. J., Hase, W. L., Bernhard Schlegel, H., Frisch, M. J., & Raghavachari, K. (1982). Ab initio potential energy curve for CH bond dissociation in methane. Chemical Physics Letters, 89(2), 120-125. https://doi.org/10.1016/0009-2614(82)83386-1