Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions:: Ab initio NOMO/MBPT and CC methods

被引：97

作者：

Nakai, H ^{[1
]}

Sodeyama, K ^{[1
]}

机构：

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 118卷 / 03期

关键词：

D O I：

10.1063/1.1528951

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：

We have investigated the many-body effects in a molecular theory to determine simultaneously nuclear and electronic wave functions without the Born-Oppenheimer (BO) approximation. We first apply the many-body perturbation theory using the electron-nucleus and nucleus-nucleus interactions to the non-BO theory and show the importance of the electron-nucleus correlation rather than the nucleus-nucleus one. We next combine the non-BO theory with the coupled cluster double and Brueckner double methods using the one-electron plus one-nucleus excitation operators. (C) 2003 American Institute of Physics.

引用

页码：1119 / 1127

页数：9

共 21 条

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[3]

BRANDOW BH, 1977, ADV QUANTUM CHEM, V10, P187

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