Semiclassical initial value treatments of atoms and molecules

Kenneth G. Kay

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166 Scopus citations

Abstract

This review describes some developments in the theory and application of the semiclassical initial representation for the treatment of the dynamical and static properties of atoms and molecules. The theoretical basis of initial value treatments for the propagator is discussed. A variety of useful alternative initial value expressions for the propagator and other quantities are presented as generalizations of the well-known Herman-Kluk approximation. Special emphasis is given to treatments that involve integration over only half the phase space variables. The recent development of semiclassical initial value expressions that are exact for specific, desired systems is reviewed and some of the implications are described.

Original languageEnglish
Pages (from-to)255-280
Number of pages26
JournalAnnual Review of Physical Chemistry
Volume56
DOIs
StatePublished - 2005

Keywords

  • Exact classical wave functions
  • Herman-Kluk propagator
  • Initial value representation
  • Molecular dynamics
  • Uniform semiclassical approximations

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