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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62 Citations (Scopus)

Abstract

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
Volume81
Issue number5
Publication statusPublished - 1984

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triatomic molecules
fast Fourier transformations
Fast Fourier transforms
eigenvalues
Molecules
Angular momentum
angular momentum
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Semiclassical vibrational eigenvalues of triatomic molecules : Application of the FFT method to SO2, H2O, H3+, and CO2. / Eaker, Charles W.; Schatz, George C.

In: Journal of Chemical Physics, Vol. 81, No. 5, 1984, p. 2394-2399.

Research output: Contribution to journalArticle

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