Dissociation potential for breaking a CH bond in methane

Franklin B. Brown; Donald G. Truhlar

doi:10.1016/0009-2614(85)80077-4

Dissociation potential for breaking a CH bond in methane

Franklin B. Brown
, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

54 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 language	English (US)
Pages (from-to)	441-446
Number of pages	6
Journal	Chemical Physics Letters
Volume	113
Issue number	5
DOIs	https://doi.org/10.1016/0009-2614(85)80077-4
State	Published - Feb 1 1985

Bibliographical note

Funding Information:
T~LSw ork was supported in part by the National Science Foundation under grant No. CHE83-17944.

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10.1016/0009-2614(85)80077-4

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title = "Dissociation potential for breaking a CH bond in methane",

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.",

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AU - Truhlar, Donald G.

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PY - 1985/2/1

Y1 - 1985/2/1

N2 - 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.

AB - 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.

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DO - 10.1016/0009-2614(85)80077-4

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Dissociation potential for breaking a CH bond in methane

Abstract

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