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)

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

179 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

Publisher link

10.1021/ja00278a007

Find It

Find It at U of M Libraries

Cite this

@article{6a90e3b0f5ba4fe89b432356580e6b13,

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",

doi = "10.1021/ja00278a007",

language = "English (US)",

volume = "108",

pages = "5412--5419",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society",

number = "18",

}

TY - JOUR

T1 - Scaling All Correlation Energy in Perturbation Theory Calculations of Bond Energies and Barrier Heights

AU - Gordon, Mark S.

AU - Truhlar, Donald G.

PY - 1986

Y1 - 1986

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=33845376173&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33845376173&partnerID=8YFLogxK

U2 - 10.1021/ja00278a007

DO - 10.1021/ja00278a007

M3 - Article

AN - SCOPUS:33845376173

SN - 0002-7863

VL - 108

SP - 5412

EP - 5419

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 18

ER -

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

Abstract

Publisher link

Find It

Other files and links

Fingerprint

Cite this