Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Application of Moller-Plesset perturbation theory

被引：34

作者：

Hoshino, Minoru ^{[1
]}

Nakai, Hiromi ^{[1
]}

机构：

[1] Waseda Univ, Sch Sci & Engn, Dept Chem, Tokyo 1698555, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 124卷 / 19期

关键词：

D O I：

10.1063/1.2193513

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 translation- and rotation-free nuclear orbital plus molecular orbital (TRF-NOMO) theory was developed to determine the nonadiabatic nuclear and electronic wave functions. This study presents a formulation of TRF-NOMO second-order Moller-Plesset (MP2) perturbation and Epstein-Nesbet (EN) theory with the use of the TRF Hamiltonian. Numerical assessment of the TRF-NOMO/MP2 and EN is performed for several molecules. We confirm the importance of the elimination of translational and rotational motions in the many-body calculations.

引用

页数：10

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