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

Mark S. Gordon, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

174 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 languageEnglish (US)
Pages (from-to)5412-5419
Number of pages8
JournalJournal of the American Chemical Society
Volume108
Issue number18
DOIs
StatePublished - 1986

Fingerprint

Dive into the research topics of 'Scaling All Correlation Energy in Perturbation Theory Calculations of Bond Energies and Barrier Heights'. Together they form a unique fingerprint.

Cite this