Bond Orders and Their Relationships with Cumulant and Unpaired Electron Densities
The Journal of Physical Chemistry A2002Vol. 107(1), pp. 127–130
Citations Over TimeTop 10% of 2002 papers
Abstract
This paper reports the relationships among different covalent bond-order concepts, second-order cumulant densities, and atomic populations of effectively unpaired electrons. This framework leads to the derivation of suitable formulas to perform population analyses at correlated level in Mulliken and topological versions. Numerical determinations in some molecules confirm the usefulness of these proposals for describing chemical bondings.
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