On the density matrix of effectively unpaired electrons

被引：51

作者：

Lain, L

Torre, A

Bochicchio, RC

Ponec, R

机构：

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

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

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

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 346卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(01)00974-5

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：

This Letter describes the relationships between the density of effectively unpaired electrons and other tools as the cumulant of the second-order reduced density matrix and the statistical population analysis. A topological population analysis, based on the atoms in molecules (AIM) theory, is incorporated in to the framework of the density of effectively unpaired electrons. Numerical determinations are carried out within this analysis in several systems and the results are compared with those of a more traditional Mulliken approach. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：283 / 287

页数：5

共 19 条

[1]

Bader R. F. W., 1994, ATOMS MOL QUANTUM TH

[2]

BADER RFW, 1994, ANGEW CHEM INT EDIT, V33, P620, DOI 10.1002/anie.199406201

[3] PRINCIPLE OF STATIONARY ACTION AND THE DEFINITION OF A PROPER OPEN SYSTEM [J].