Scaling All Correlation Energy in Perturbation Theory Calculations of Bond Energies and Barrier Heights

Mark S. Gordon; Donald G. Truhlar

doi:10.1021/ja00278a007

Scaling All Correlation Energy in Perturbation Theory Calculations of Bond Energies and Barrier Heights

Mark S. Gordon, Donald G. Truhlar

Chemistry (Twin Cities)

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178 Scopus citations

Abstract

We present and test a new method for scaling all correlation energy as estimated by Müller–Plesset many-body perturbation theory with popular basis sets. Scale factors that may be useful for future applications are estimated from known bond dissociation energies. We also use scale factors to estimate the barrier heights for two hydrogen-transfer reactions, CH₃ + H₂⇌ CH₄ + H and OH + CH₄⇌ H₂0 + CH₃.

Original language	English (US)
Pages (from-to)	5412-5419
Number of pages	8
Journal	Journal of the American Chemical Society
Volume	108
Issue number	18
DOIs	https://doi.org/10.1021/ja00278a007
State	Published - 1986

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title = "Scaling All Correlation Energy in Perturbation Theory Calculations of Bond Energies and Barrier Heights",

abstract = "We present and test a new method for scaling all correlation energy as estimated by M{\"u}ller–Plesset many-body perturbation theory with popular basis sets. Scale factors that may be useful for future applications are estimated from known bond dissociation energies. We also use scale factors to estimate the barrier heights for two hydrogen-transfer reactions, CH3 + H2⇌ CH4 + H and OH + CH4⇌ H20 + CH3.",

author = "Gordon, {Mark S.} and Truhlar, {Donald G.}",

year = "1986",

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language = "English (US)",

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AU - Gordon, Mark S.

AU - Truhlar, Donald G.

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AB - We present and test a new method for scaling all correlation energy as estimated by Müller–Plesset many-body perturbation theory with popular basis sets. Scale factors that may be useful for future applications are estimated from known bond dissociation energies. We also use scale factors to estimate the barrier heights for two hydrogen-transfer reactions, CH3 + H2⇌ CH4 + H and OH + CH4⇌ H20 + CH3.

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ER -

Scaling All Correlation Energy in Perturbation Theory Calculations of Bond Energies and Barrier Heights

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