Comment on ‘Characterizing unpaired electrons from one-particle density matrix’ [M. Head-Gordon, Chem. Phys. Lett. 372 (2003) 508–511]
Author/Authors :
Bochicchio، نويسنده , , R.C. and Torre، نويسنده , , A. and Lain، نويسنده , , L.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2003
Pages :
2
From page :
486
To page :
487
Abstract :
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’ unpaired electron density.
