화학공학소재연구정보센터
Chemical Physics Letters, Vol.476, No.1-3, 101-103, 2009
A decomposition of the number of effectively unpaired electrons and its physical meaning
We report a procedure which allows one to decompose the number of effectively unpaired electrons corresponding to an N-electron system into two components with well-defined physical meaning. One of these terms represents the number of net unpaired electrons arising from the spin. The second one accounts for the partial split of electron pairs that appears when multideterminantal correlated wave functions are used. (C) 2009 Elsevier BV. All rights reserved.