Generalized population analysis of three-center two-electron bonding

被引：37

作者：

Ponec, R

Cooper, DL

机构：

[1] Acad Sci Czech Republ, Inst Chem Proc Fundamentals, CR-16502 Prague 6, Czech Republic

[2] Univ Liverpool, Dept Chem, Liverpool L69 7ZD, Merseyside, England

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2004年 / 97卷 / 06期

关键词：

multicenter bonding; density matrix; generalized populations; valence bond; spin-coupled;

D O I：

10.1002/qua.20007

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：

Modern valence bond theory, in its spin-coupled (SC) form, is used to assess the utility of generalized population analysis, using correlated density matrices, for identifying patterns of three-center two-electron bonding in B2H6, B3H8-, and CH2Li2. The effect on the relevant three-center indices of including electron correlation, via the SC method, is assessed by means of comparison with analogous Hartree-Fock values. (C) 2004 Wiley Periodicals, Inc.

引用

页码：1002 / 1011

页数：10

共 56 条

[1] Covalent bond orders and atomic valences from correlated wavefunctions [J].