Stochastic classical trajectory approach to relaxation phenomena. II. Vibrational relaxation of impurity molecules in Debye solids

Abraham Nitzan*, Mary Shugard, John C. Tully

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

The stochastic classical trajectory approach is extended through introduction of a systematic class of phonon mode densities. Convenient algorithms are presented for generating the required random forces and damping integrals corresponding to mode spectra which approach, as closely as desired, the Debye spectrum. Extension to realistic mode densities involving irregular and discontinuous features is discussed. Application to vibrational relaxation of impurities in solids demonstrates that rates can depend sensitively on the structure of the phonon density of states, particularly at low temperatures.

Original languageEnglish
Pages (from-to)2525-2535
Number of pages11
JournalThe Journal of Chemical Physics
Volume69
Issue number6
DOIs
StatePublished - 1978

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