MADELUNG FIELDS FROM OPTIMIZED POINT CHARGES FOR ABINITIO CLUSTER MODEL-CALCULATIONS ON IONIC SYSTEMS

被引：76

作者：

SOUSA, C ^{[1
]}

CASANOVAS, J ^{[1
]}

RUBIO, J ^{[1
]}

ILLAS, F ^{[1
]}

机构：

[1] UNIV BARCELONA,DEPT QUIM FIS,QUIM QUANT GRP,C MARTI FRANQUES 1,E-08028 BARCELONA,SPAIN

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1993年 / 14卷 / 06期

关键词：

D O I：

10.1002/jcc.540140608

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A simple procedure devised to obtain optimized point charges to represent the Madelung potential is reported and applied to six different crystal structures occurring in ionic systems. Their use in ab initio cluster model calculations is discussed through some selected examples and results compared with those arising from the use of the well-known Evjen method.

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页码：680 / 684

页数：5

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