Forward-Backward Semiclassical Dynamics without Prefactors

Jiushu Shao, Nancy Makri

Research output: Contribution to journalArticlepeer-review

Abstract

Using a forward-backward representation of all degrees of freedom in a system, we present a rigorous formulation of semiclassical correlation functions or expectation values where the contribution of the prefactor is compensated for by the semiclassical phase. This procedure eliminates the need for computing the semiclassical prefactor whose determination amounts to evaluating the full stability matrix, resulting in a scheme that scales linearly with the number of degrees of freedom. Numerical calculations show that, while some interference is lost, the scheme is capable of capturing most features important to the vibrational dynamics and spectroscopy of multidimensional systems.

Original languageEnglish (US)
Pages (from-to)7753-7756
Number of pages4
JournalJournal of Physical Chemistry A
Volume103
Issue number39
DOIs
StatePublished - Sep 30 1999

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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