Molecular structure in non-Born-Oppenheimer quantum mechanics

被引：57

作者：

Cafiero, M ^{[1
]}

Adamowicz, L

机构：

[1] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA

[2] Natl Inst Stand & Technol, Phys & Chem Properties Div, Chem Sci & Technol Lab, Gaithersburg, MD 20899 USA

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 387卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2004.02.006

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 present the first fully non-Born-Oppenheimer (BO) calculations of the wave function of a molecule with more than two atoms: HI and its isotopomers. We also calculate expectation values of the internuclear distances (i.e., the molecular geometry). Since the operators representing the internuclear distances do not commute with the internal non-BO Hamiltonian, the only information that can be acquired from the wave function are the average values of bond distances and for each subset of identical nuclei in the system only one unique interparticle distance can be determined. (C) 2004 Published by Elsevier B.V.

引用

页码：136 / 141

页数：6

共 9 条

[1] Nonadiabatic and Born-Oppenheimer calculations of the polarizabilites of LiH and LiD [J].