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Pauling’s Hybridization as a Tool of Computational Chemistry

Giuseppe Del Re ; Chair of Theoretical Chemistry, Friedrich II University, Via Mezzocannone 4, 1-80134 - Naples, Italy
Felice Zuccarello ; Department of Chemical Sciences, University of Catania, Via Andrea Doria 8, 1-95125 Catania, Italy

Sažetak

Hybrids were introduced by Pauling within the Valence Bond method on intuitive grounds a long time ago. For the last thirty years, as a result of shift of interest towards computations based on the Molecular Orbital method, hybrids have been neglected by most theoreticians. In this paper, we show that actually they are not only deeply rooted in molecular reality (because of their connection with directed valency) but can be used to process the enormous output of sophisticated molecular computations, so as to derive from them the information needed for such research as the establishment of general rules and the description of the electronic systems of large molecules. Localization, lone pair hybrids, bent bonds, and related topics are discussed starting from ab initio computations either as single canonical orbitals or as Fock and overlap matrices. Our »maximum localization^ procedure for constructing hybrids, which is close to maximum overlap procedures, appears to yield localized orbitals as good as those obtained from other localization criteria, with the advantage that the hybrids are always directed along the bonds as much as this is allowed by valence angles. The ^straight bond« criterion for constructing a reaction path starting from a strained situation is briefly recalled as an indication that Pauling’s discovery of hybridization still has a large unexploited potential.

Ključne riječi

Hrčak ID:

137319

URI

https://hrcak.srce.hr/137319

Datum izdavanja:

31.12.1991.

Posjeta: 1.085 *