Multicenter bonding within the AIM theory

被引：83

作者：

Bochicchio, R

Ponec, R

Torre, A

Lain, L

机构：

[1] Univ Buenos Aires, Fac Ciencias Exactas & Nat, Dept Fis, RA-1428 Buenos Aires, DF, Argentina

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

[3] Univ Basque Country, Fac Ciencias, Dept Quim Fis, E-48080 Bilbao, Spain

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2001年 / 105卷 / 4-5期

关键词：

chemical bonding; multicenter bonds; AIM theory;

D O I：

10.1007/s002140000236

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：

This study reports the incorporation of recently proposed formalism for the detection and localization of multicenter bonding in molecules, the so-called generalized population analysis, into the framework of the atoms in molecules (AIM) theory. The reliability of this new approach is tested by direct numerical comparison of the values of multicenter bond indices derived from both the original and the AIM-generalized forms of the population analysis.

引用

页码：292 / 298

页数：7

共 54 条

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