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.

引用

页码：113 / 122

页数：10

共 53 条

[1] Vibrational corrections to electric properties of relativistic molecules: The coinage metal hydrides [J].