On the properties of natural orbitals for chemical valence

被引：42
|
作者：
Radon, Mariusz [1 ]
机构：
[1] Jagiellonian Univ, Dept Theoret Chem, PL-30060 Krakow, Poland
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 2008年 / 120卷 / 4-6期
关键词：
natural orbitals for chemical valence; valence theory;
D O I：
10.1007/s00214-008-0428-5
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：
Natural orbitals for chemical valence (NOCV) were recently introduced as descriptors of chemical bond. They were shown to provide a valuable bond diagnosis in transition metal complexes (Mitoraj and Michalak in J Mol Model 13:347-355, 2007). The present paper treats the mathematical basis for the proposed method. In particular, the algebraic properties of NOCV, on which this methodology relies, are rigorously proven.
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页码：337 / 339
页数：3
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