Comment on 'characterizing unpaired electrons from one-particle density matrix' [M. Head-Gordon, Chem. Phys. Lett. 372 (2003) 508-511]

被引:24
作者
Bochicchio, RC
Torre, A
Lain, L
机构
[1] Univ Buenos Aires, Dept Fis, Fac Ciencias Exactas & Nat, RA-1428 Buenos Aires, DF, Argentina
[2] Univ Basque Country, Fac Ciencias, Dept Quim Fis, E-48080 Bilbao, Spain
关键词
D O I
10.1016/j.cplett.2003.09.035
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
A recent theoretical study published in this journal has proposed a new definition of the unpaired electron density in molecular systems. This comment attempts to clarify the difference between the concept reported there and that of 'effectively' impaired electron density. (C) 2003 Elsevier B.V. All rights reserved.
引用
收藏
页码:486 / 487
页数:2
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