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

Nikita Matsunaga; Galina M. Chaban; R. Benny Gerber

doi:10.1063/1.1494978

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

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

145 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 language	English
Pages (from-to)	3541-3547
Number of pages	7
Journal	Journal of Chemical Physics
Volume	117
Issue number	8
DOIs	https://doi.org/10.1063/1.1494978
State	Published - 22 Aug 2002

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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.",

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AU - Chaban, Galina M.

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AB - 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.

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

Abstract

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