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

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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
Pages (from-to)135-147
Number of pages13
JournalComputer Physics Communications
Volume51
Issue number1-2
DOIs
Publication statusPublished - 1988

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ASJC Scopus subject areas

  • Computer Science Applications
  • Physics and Astronomy(all)

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