Bond orders and valence indices: relations to Mulliken's population analysis and covalent chemical reactivity

Singh, O. P. ; Yadav, J. S. (1987) Bond orders and valence indices: relations to Mulliken's population analysis and covalent chemical reactivity Journal of Molecular Structure: Theochem, 149 (1-2). pp. 91-96. ISSN 0166-1280

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Official URL: http://www.sciencedirect.com/science/article/pii/0...

Related URL: http://dx.doi.org/10.1016/0166-1280(87)80049-0

Abstract

Ab initio SCF theory is applied to calculate the bond orders and valence number of an atom in a molecule following Mayer's suggestions. The ab initio bond orders are compared with Mulliken's overlap population and with semi-empirical results. The reactivities of different atoms, in terms of Jug's normal-, hyper- and sub-valences, are also discussed in terms of their affinities for covalent bond formation. The traditional view, that valency is directly related to the atomic charge, is found to be invalid. The valency of an atom is found to be determined by a function of the orbital occupancies corrected for intraatomic terms.

Item Type:Article
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ID Code:60403
Deposited On:09 Sep 2011 03:45
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