A program for determining primitive semiclassical eigenvalues for vibrating/rotating nonlinear triatomic molecules

George C. Schatz*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

55 Scopus citations

Abstract

This paper presents the theoretical details of the fast Fourier transform method for determining semiclassical eigenvalues in vibrating/rotating triatomic molecules. Much of this is concerned with transformations between space fixed Cartesian coordinates and momenta, normal coordinates and momenta and symmetric top rotational action/angle variables. Applications of the method to both rigid and vibrating H2O in both the ground and j = 3 rotational states are presented. Comparison with experiment indicates that errors of a few cm-1 are typical.

Original languageEnglish (US)
Pages (from-to)135-147
Number of pages13
JournalComputer Physics Communications
Volume51
Issue number1-2
DOIs
StatePublished - 1988

Funding

R.J~Duchovic and C.W. Eaker have contributed significantly to the program that is described in this paper. I especially thank Ron Duchovic for a copy of an earlier version of this program. This research was supported by NSF Grant CHE-8715581.

ASJC Scopus subject areas

  • Hardware and Architecture
  • General Physics and Astronomy

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