Dissociation potential for breaking a CH bond in methane

Franklin B. Brown, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

53 Scopus citations

Abstract

The potential energy along the dissociation coordinate for CH4 → CH3 + H is calculated by the multi-reference configuration interaction method, including all single and double excitations, with a triple-split-plus-diffuse-and-extended-polarization basis set. The three-parameter Lippincott and Varshni potential curves provide better approximations to the dissociation potential than does the Morse model.

Original languageEnglish (US)
Pages (from-to)441-446
Number of pages6
JournalChemical Physics Letters
Volume113
Issue number5
DOIs
StatePublished - Feb 1 1985

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