Article
Scaling All Correlation Energy in Perturbation Theory Calculations of Bond Energies and Barrier Heights
Journal of the American Chemical Society
(1986)
Abstract
We present and test a new method for scaling all correlation energy as estimated by M0ller-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•
Disciplines
Publication Date
September, 1986
Publisher Statement
Reprinted (adapted) with permission from Journal of the American Chemical Society 108 (1986): 5412, doi:10.1021/ja00278a007. Copyright 1986 American Chemical Society.
Citation Information
Mark S. Gordon and Donald G. Truhlar. "Scaling All Correlation Energy in Perturbation Theory Calculations of Bond Energies and Barrier Heights" Journal of the American Chemical Society Vol. 108 Iss. 18 (1986) Available at: http://works.bepress.com/mark_gordon/54/