Abstract
The density of effectively unpaired electrons employed recently by the authors [J. Am. Chem. Soc. 122 (2000) 186] is identical with the distribution D( r ) of `odd' electrons proposed much earlier by Takatsuka, Fueno, and Yamaguchi [Theor. Chim. Acta 48 (1978) 175]. The function D( r | r ′) is also implicitly present in several definitions of the free valence index. Basic properties of D( r | r ′) are reviewed and a number of new results are reported. The distribution D( r ) is advocated as a rigorous criterion of the radical character in molecules of any spin. Numerical examples deal with the dissociation of N 2 and O 2 molecules.
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