A computational study on electronic structures of GenF- and GenF (n=3-6) clusters by density functional theory

被引：22

作者：

Han, JG

机构：

[1] Univ Sci & Technol China, Sch Life Sci, Hefei 230026, Anhui, Peoples R China

[2] Univ Zurich, Inst Organ Chem, CH-8057 Zurich, Switzerland

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 324卷 / 1-3期

基金：

中国博士后科学基金;

关键词：

D O I：

10.1016/S0009-2614(00)00581-9

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 geometrical parameters, the total bonding energies, electron affinities, fragmentation energies and Mulliken populations of GenF and GenF- (n = 3-6) were studied by density functional theory at the level of STO-3 xi with polarization(s) employing the local functional approximation for the exchange-correlation energy. Good agreement with experimental electron affinities of GenF (n = 2-6) clusters was found. The theoretical results on anions are also reported. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：143 / 148

页数：6

共 21 条

[1] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].