Topological population analysis from higher order densities. I. Hartree-Fock level

被引：26

作者：

Bochicchio, R

Lain, L

Torre, A

Ponec, R

机构：

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

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

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

来源：

JOURNAL OF MATHEMATICAL CHEMISTRY | 2000年 / 28卷 / 1-3期

关键词：

population analysis; multicenter bonds;

D O I：

10.1023/A:1018896427670

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this work we present the formulation of a topological population analysis derived from reduced density matrices of arbitrary order. We describe the construction of a mathematical framework which is suitable for handling any number of physical atomic regions. The procedure provides appropriate tools for enabling the detection and direct localization of multicenter bondings in molecules.

引用

页码：83 / 90

页数：8

共 42 条

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