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

J. Chem. Phys. 117, 3541 (2002); doi:10.1063/1.1494978

Issue Date: 22 August 2002

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Nikita Matsunaga
Department of Chemistry and Biochemistry, Long Island University, Brooklyn, New York 11201

Galina M. Chaban
NASA Ames Research Center, Moffett Field, California 94035

R. Benny Gerber
Department of Physical Chemistry and the Fritz Harbor Research Center, The Hebrew University, Jerusalem 91904, Israel
Department of Chemistry, University of California, Irvine, Irvine, California 92697
A new algorithm for computing anharmonic vibrational states for polyatomic molecules is proposed. The algorithm starts with the vibrational self-consistent field (VSCF) method and uses degenerate perturbation theory to correct for effects of correlation between different vibrational modes. The algorithm is developed in a version that computes the anharmonic vibrational spectroscopy directly from potential energy surface points calculated by using ab initio codes. The method is applied to several molecules where near degeneracies occur for excited vibrational states, including HOOH, HSSH, and HOOOH. The method yields results in very good accordance with experiments and generally provides improvements over nondegenerate perturbation corrections for VSCF. ©2002 American Institute of Physics.
History: Received 4 April 2002; accepted 30 May 2002
Permalink: http://link.aip.org/link/?JCPSA6/117/3541/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Md
    Electronic structure of atoms and molecules: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Perturbation theory
  • 31.15.Ne
    Electronic structure of atoms and molecules: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Self-consistent-field methods
  • 33.15.Mt
    Molecular properties and interactions with photons Properties of molecules Rotation, vibration, and vibration–rotation constants
  • YEAR: 2002

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0021-9606 (print)   1089-7690 (online)
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