AB-INITIO SCF STUDY OF MAXIMUM HARDNESS AND MAXIMUM MOLECULAR VALENCY PRINCIPLES

被引：65

作者：

CHATTARAJ, PK ^{[1
]}

NATH, S ^{[1
]}

SANNIGRAHI, AB ^{[1
]}

机构：

[1] INDIAN INST TECHNOL,DEPT CHEM,KHARAGPUR 721302,W BENGAL,INDIA

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 212卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(93)89318-C

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：

Ab initio SCF calculations using the 6-31G** basis set have been performed on a number of molecules in order to test the validity of maximum hardness and maximum molecular valency principles. It has been observed that the former is valid under a variety of bonding situations, while the latter breaks down in the case of highly ionic molecules.

引用

页码：223 / 230

页数：8

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