Title of article
A decomposition of the number of effectively unpaired electrons and its physical meaning
Author/Authors
Lain، نويسنده , , Luis and Torre، نويسنده , , Alicia and Alcoba، نويسنده , , Diego R. and Bochicchio، نويسنده , , Roberto C.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2009
Pages
3
From page
101
To page
103
Abstract
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.
Journal title
Chemical Physics Letters
Serial Year
2009
Journal title
Chemical Physics Letters
Record number
1926880
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