Nucleus-nucleus correlation function in non-Born-Oppenheimer molecular calculations:: vibrationally excited states of HD+

被引：21

作者：

Bubin, S

Adamowicz, L

机构：

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

[2] Univ Arizona, Dept Phys, Tucson, AZ 85721 USA

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 403卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2005.01.009

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：

In the present work, we studied HD+ (dpe) molecular ion in the framework of variational method without assuming the Born-Oppenheimer approximation. The non-adiabatic wave function was expanded in terms of explicitly correlated Gaussian basis functions. An algorithm for calculating the nucleus-nucleus correlation function (i.e., the probability density of one nucleus in the reference frame where the other one is at the origin) was derived, implemented, and used to depict all bound states of HD+ with zero rotational energy. (C) 2005 Elsevier B.V. All rights reserved.

引用

页码：185 / 191

页数：7

共 16 条

[1] Variational calculations of excited states with zero total angular momentum (vibrational spectrum) of H2 without use of the Born-Oppenheimer approximation [J].