On the definition of bond orders at correlated level

被引：55

作者：

Bochicchio, RC

Lain, L

Torre, A

机构：

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

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

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 374卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(03)00751-6

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：

Most often bond orders have heuristically been defined. In this work we follow a rigorous theoretical procedure looking for an appropriate definition of this concept. The study points out the exchange part of the pair density as a suitable starting point to set up a bond order definition, while the definitions based on the fluctuation of electron populations should be restricted to noncorrelated state functions. Numerical calculations are reported to illustrate these conclusions. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：567 / 571

页数：5

共 30 条

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