Nonadiabatic and Born-Oppenheimer calculations of the polarizabilites of LiH and LiD

被引：19

作者：

Cafiero, M ^{[1
]}

Adamowicz, L

Duran, M

Luis, JM

机构：

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

[2] Univ Girona, Inst Computat Chem, Dept Chem, Girona 17071, Catalonia, Spain

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2003年 / 633卷 / 2-3期

关键词：

nonadiabatic; electrical properties; correlated gaussian; LiH; Numerov-Cooley; dipole moment; polarizability;

D O I：

10.1016/S0166-1280(03)00266-5

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 fully nonadiabatic as well as Born-Oppenheimer calculations of the dipole moments and static polarizabilites of LiH and LiD. The nonadiabatic calculations are done in a basis of explicitly correlated gaussian functions. The electronic Born-Oppenheimer values are corrected for vibrational contributions using the numerical Numerov-Cooley method including all orders of anharmonicity. A comparison between the two methods does not suggest any substantial disagreement in absolute values or the isotopic differences of the calculated properties. (C) 2003 Elsevier B.V. All rights reserved.

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收藏

页码：113 / 122

页数：10

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