Semiclassical vibrational eigenvalues of triatomic molecules: Application of the FFT method to SO2, H2O, H3+, and CO2

Charles W. Eaker, George C Schatz

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We have applied a recently developed fast Fourier transform method for determining vibrational action variables to the calculation of semiclassical eigenvalues for SO2, H2O, H3+, and CO2 (all for zero rotational angular momenta). The results for SO2 and H2O are essentially equivalent in accuracy to results from previous semiclassical applications. H3+ and CO2, on the other hand, have not been studied previously by semiclassical methods, in part because of the 1:1 and 2:1 resonances respectively present in these molecules. The results of the present calculations are in reasonable agreement with quantum eigenvalues which have been calculated for H3+ and CO2, with errors which are consistent with those obtained for H2O and SO2.

Original languageEnglish
Pages (from-to)2394-2399
Number of pages6
JournalJournal of Chemical Physics
Issue number5
Publication statusPublished - 1984


ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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