Degenerate perturbation theory corrections for the vibrational self-consistent field approximation: Method and applications

Nikita Matsunaga*, Galina M. Chaban, R. Benny Gerber

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

144 Scopus citations

Abstract

An algorithm for computing anharmonic vibrational states for polyatomic molecules was proposed. It starts with the vibrational self-consistent field (VSCF) method and uses degenerate perturbation theory to correct for effects of correlation between different vibrational modes. This algorithm was developed in a version that computes the anharmonic vibrational spectroscopy directly from potential energy surface points calculated by using ab initio codes.

Original languageEnglish
Pages (from-to)3541-3547
Number of pages7
JournalJournal of Chemical Physics
Volume117
Issue number8
DOIs
StatePublished - 22 Aug 2002

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