A short-time quantum mechanical expansion approach to vibrational relaxation

Eran Rabani, David R. Reichman

Research output: Contribution to journalArticlepeer-review

Abstract

The vibrational relaxation rate of a "quantum" molecule embedded in a "quantum" host is approached from the perspective of a short-time expansion of the quantum force-force time correlation function. A general path integral Monte Carlo scheme is developed to compute the coefficients of the expansion, which involve the quantum thermal average of operators that depend on both position and momentum. A simple ansatz is used to connect the short-time and long-time behavior of the force-force correlation function. The method is tested on a simple model problem. Improvements of the approach and further applications are discussed.

Original languageEnglish
Pages (from-to)6550-6555
Number of pages6
JournalJournal of Physical Chemistry B
Volume105
Issue number28
DOIs
StatePublished - 19 Jul 2001

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