Quadrupole moments of the alkali dimers, Li'2, Na2, and K2.

被引：15

作者：

Harrison, JF

Lawson, DB ^{[1
]}

机构：

[1] Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA

[2] Univ Michigan, Dept Nat Sci, Dearborn, MI 48128 USA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2005年 / 102卷 / 06期

关键词：

quadrupole moment; homonuclear diatomics; s-s bonding; ab initio;

D O I：

10.1002/qua.20400

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：

The quadrupole moments (Theta) of Li-2, Na-2 and K-2 have been determined using SCF, B3LYP, and CCSD(T). Included in this study is the effect of valence and corevalence correlation. The variation of Theta as a function of bond length has also been evaluated from which vibrational contributions have been determined. Additionally, the shape and relative magnitude of Theta vs. bond length are attributed to the s-s nature of the bonding. (c) 2005 Wiley Periodicals, Inc.

引用

页码：1087 / 1091

页数：5

共 18 条

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