ABINITIO SCF INCREMENTAL TRIPLET POLARIZABILITIES OF ALKALI-METAL HALIDE CLUSTERS

被引：1

作者：

PEREZ, JJ

ALEMAN, C

HINCHLIFFE, A

机构：

[1] UNIV MANCHESTER,INST SCI & TECHNOL,DEPT CHEM,MANCHESTER M60 1QD,LANCS,ENGLAND

[2] ESCUELA TECN SUPER INGN IND,DIPARTIMENTO ENGN QUIM,E-08028 BARCELONA,SPAIN

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1991年 / 95卷 / 24期

关键词：

D O I：

10.1021/j100177a035

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：

Calculations of the incremental triplet polarizabilities of clusters of three ions formed by combinations of Li+, Na+, K+, F-, Cl-, and Br- are reported. The calculations were performed at the ab initio SCF level using large contracted Gaussian basis sets. Polarizabilities were evaluated using the finite field method of Cohen and Roothaan. The calculations show that incremental triplet polarizabilities are about half the magnitude of the pair incremental values. The largest values are exhibited by clusters formed from Li+ and Br-.

引用

页码：9791 / 9794

页数：4