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

doi:10.1016/0009-2614(82)83386-1

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

Chemistry and Biochemistry

Research output: Contribution to journal › Article

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 language	English
Pages (from-to)	120-125
Number of pages	6
Journal	Chemical Physics Letters
Volume	89
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(82)83386-1
State	Published - 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

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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 {\AA} 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.",

author = "Duchovic, {Ronald J.} and Hase, {William L.} and {Bernhard Schlegel}, H. and Frisch, {Michael J.} and Krishnan Raghavachari",

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AU - Hase, William L.

AU - Bernhard Schlegel, H.

AU - Frisch, Michael J.

AU - Raghavachari, Krishnan

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AB - 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.

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