ABINITIO STUDY OF LOCALIZATION OF AN EXCESS ELECTRON IN SODIUM-HALIDE CLUSTERS

被引：13

作者：

GIRAUDGIRARD, J

MAYNAU, D

机构：

[1] Laboratoire de Physique Quantique, Université Paul Sabatier, Toulouse Cedex, F-31062

来源：

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS | 1992年 / 23卷 / 01期

关键词：

D O I：

10.1007/BF01436708

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The equilibrium geometries of Na(n)F(n) and Na(n)F(n-1) are optimized for n = 2, 3, 4 at the SCF level. The Na(n)F(n) molecules appear as formed by Na+ and F-ions. The paper studies the localization of the excess electron in the Na(n)F(n-1) molecules. Na(n)F(n-1) is obtained by removing from Na(n)F(n) a fluorine atom, and the excess electron takes the place of this lacking center, and allows a weak bond between the neighbouring Na atoms. Secondary minimum geometries, for which the excess electron has no defined place, are also studied.

引用

页码：91 / 98

页数：8

共 10 条

[1] SURFACE AND INTERNAL EXCESS ELECTRON-STATES IN MOLECULAR CLUSTERS [J].