QUANTUM-CHEMICAL DEFINITION OF THE ATOMIC VALENCE IN MOLECULES AND CRYSTALS

被引：51

作者：

EVARESTOV, RA

VERYAZOV, VA

机构：

[1] Chemical Department, Leningrad State University, Leningrad, 198904, University pr. 2, St. Petergoff

来源：

THEORETICA CHIMICA ACTA | 1991年 / 81卷 / 1-2期

关键词：

VALENCY; ELECTRON STRUCTURE; CNDO CALCULATION;

D O I：

10.1007/BF01113380

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：

A new quantum-chemical definition is given of the full atomic valence taking into account both the covalent and ionic parts of the chemical bonds formed by an atom in molecules and crystals. Full valence is close to formal ("classical") valence of an atom in a wide row of compounds. The theoretical consideration and the CNDO calculations of molecules and crystals are made to justify the validity of the full valence definition.

引用

页码：95 / 103

页数：9

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