4.6 Article

Thermal rate constants for resonance-supporting reaction barriers by the flux averaging method

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CHEMICAL PHYSICS LETTERS
卷 369, 期 1-2, 页码 232-239

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ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(02)02010-9

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The flux averaging method which was introduced in order to calculate transmission probabilities in resonant tunneling processes is reformulated for calculations of thermal rate constants for reactions with long-lived intermediate states, associated with quantum resonances. The rate constant is expressed as a time-dependent weighted average of time integrals over different flux-flux correlation functions. This exact expression for the rate is shown to converge to its asymptotic value within the 'direct' dynamics timescale, regardless of the population of long-lived resonance states. The method is derived and demonstrated for symmetric and non-symmetric resonance-supporting double-barrier potentials. (C) 2003 Elsevier Science B.V. All rights reserved.

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