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Thermal reaction rates with a two-point flux-flux correlation function (1994)

Lefebvre, R. ; Moiseyev, N. ; Ryaboy, V.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 51 (1994), S. 465-472

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The thermal rate constant of a bimolecular reaction is shown to be expressible as the time limit of the time integral of a correlation function involving the reactive flux at two different points along the path leading from reactants to products. This extension provides some additional flexibility in the finite basis-set representation of the rate given by Miller-Schwartz-Tromp [J. Chem. Phys. 79, 4889 (1983)]. Some of the features of this expression are examined in the case of one-dimensional Eckart barrier. © 1994 John Wiley & Sons, Inc.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560510613

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