Forward-Backward Semiclassical Calculation of Spectral Line Shapes: I2 in a Rare Gas Cluster

Oliver Kühn, Nancy Makri

Research output: Contribution to journalArticlepeer-review

Abstract

The forward-backward semiclassical representation introduced by Makri and Thompson (Chem. Phys. Lett. 1998, 291, 101-109.) is employed to evaluate dipole correlation functions for electronic transitions of molecules in clusters or the condensed phase. The method is applied to the X → B transition of an iodine molecule in a host of argon atoms. In this case, where the spectrum is dominated by the short-time dynamics of the system, a factorization of the stability matrix entering the semiclassical expression of the propagator provides an excellent approximation, substantially reducing the computational cost.

Original languageEnglish (US)
Pages (from-to)9487-9493
Number of pages7
JournalJournal of Physical Chemistry A
Volume103
Issue number47
StatePublished - Nov 25 1999

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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