Benchmark Calculations of Reaction Energies, Barrier Heights, and Transition-State Geometries for Hydrogen Abstraction from Methanol by a Hydrogen Atom

Author:

Pu Jingzhi1,Truhlar Donald G.1

Affiliation:

1. Department of Chemistry and Supercomputer Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Reference82 articles.

1. WKB approximation for the reaction‐path Hamiltonian: Application to variational transition state theory, vibrationally adiabatic excited‐state barrier heights, and resonance calculations

2. Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. InTheory of ChemicalReaction Dynamics; Baer, M., Ed.; CRC Press:  Boca Raton, FL, 1985; Vol. 4, p 65.

3. Kreevoy, M. M.; Truhlar, D. G. InInvestigation of Rates and Mechanismsof Reactions; Bernasconi, C. F., Ed.; John Wiley & Sons:  New York, 1986; Vol. 6, p 13.

4. Tucker, S. C.; Truhlar, D. G. InNew Theoretical Concepts UnderstandingOrganic Reactions; J. Bertran, I. G. C., Ed.; Kluwer Academic Publishers:  Dordrecht, The Netherlands, 1989; Vol. 267, p 291.

5. Current Status of Transition-State Theory

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