MOLECULAR BONDING IN LIBE, LIMG, AND LICA

被引：40

作者：

JONES, RO

机构：

[1] Institut für Festkörperforschung der Kernforschungsanlage Jülich

来源：

JOURNAL OF CHEMICAL PHYSICS | 1980年 / 72卷 / 05期

关键词：

D O I：

10.1063/1.439553

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：

Binding energy curves for the 2Σ+ and 2Π states of LiBe, LiMg, and LiCa have been calculated using the density functional formalism. The bonding is characterized by transfer to and s-p polarization of the charge density near the Group IIA atom. The bonding trends show similarities to those evident in earlier calculations for Group IIA dimers. © 1980 American Institute of Physics.

引用

页码：3197 / 3200

页数：4

共 25 条

[21] APPROXIMATE RELATION BETWEEN ORBITAL SCF ENERGIES AND TOTAL SCF ENERGY IN MOLECULES [J].