The use of localized functions is extended to obtain master equations for random walk processes among non equivalent sites, starting from a diffusional equation that includes a mean force potential. As a numerical application, the kinetic parameters are calculated for a collection of rotors in asymmetric double-minimum potentials, and for the trans-gauche isomerization of butane. These examples show that the transition rates and their Arrhenius behaviour are computed by projecting the diffusion operator onto a function set whose dimension is equal to the number of potential minima.

Diffusion between inequivalent sites

MORO, GIORGIO;NORDIO, PIER LUIGI
1986

Abstract

The use of localized functions is extended to obtain master equations for random walk processes among non equivalent sites, starting from a diffusional equation that includes a mean force potential. As a numerical application, the kinetic parameters are calculated for a collection of rotors in asymmetric double-minimum potentials, and for the trans-gauche isomerization of butane. These examples show that the transition rates and their Arrhenius behaviour are computed by projecting the diffusion operator onto a function set whose dimension is equal to the number of potential minima.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11577/2488729
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