The semiclassical self-consistent-field method for polyatomic vibrations: Use of hyperspherical coordinates for H2O and CO2

Lester L. Gibson, R. M. Roth, Mark A Ratner, R. B. Gerber

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Abstract

The use of hyperspherical coordinates within the semiclassical self-consistent-field model (SCSCF) is investigated for two-mode models, corresponding to nonbending CO2 and H2O. The hyperspherical coordinate set is highly collective; since the screening which is characteristic of collective coordinates should result in increased accuracy of SCF methods, it might be expected that these coordinates would lead to very good SCF results. Numerical tests show that indeed the hyperspherical SCF results are accurate and superior to SCF either in local- or in normal-mode coordinates, the improvement being larger for CO2 than for H 2O. These calculations show as does recent work on HCN that proper choice of the coordinate system can lead to much improved SCF results.

Original languageEnglish
Pages (from-to)3425-3431
Number of pages7
JournalJournal of Chemical Physics
Volume85
Issue number6
Publication statusPublished - 1986

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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