Moller-Plesset perturbation theory for vibrational wave functions

被引：185

作者：

Christiansen, O ^{[1
]}

机构：

[1] Aarhus Univ, Dept Chem, DK-8000 Aarhus C, Denmark

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 119卷 / 12期

关键词：

D O I：

10.1063/1.1601593

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The vibrational self-consistent field wave function is considered as the zeroth order state in a vibrational Moller-Plesset (VMP) perturbation theory. A method for calculating the contributions to arbitrary order is described and implemented. The theoretical background for understanding and analyzing the behavior of convergent and divergent VMP expansions is discussed briefly. Examples of convergent and divergent vibrational Moller-Plesset perturbation series are given and analyzed for two-mode model systems and for a formaldehyde quartic force field. It is found that direct use of high order VMP is problematic for calculation of anharmonic vibrational energies. (C) 2003 American Institute of Physics.

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页码：5773 / 5781

页数：9

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