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Croatica Chemica Acta, Vol.64 No.3 December 1991. -

This paper takes the form of a review including some original contributions. A new generalized optimization criterion, which is an extended application of the basic principle of maximum overlap, is employed to obtain a set of generalized equations for constructing various kinds of optimum orbitals. The generalized equations and the generalized conclusion obtained in this paper are useful not only for the construction of optimum symmetiy orbitals, but also for direct construction of delocalized molecular orbitals and other problems. The obtained generalized conclusion on the symmetiy properties of optimum orbitals shows that for a pair of bonding orbitals expressed in linear combinations of all the AOs in a molecule, so long as the criterion of maximum overlap is satisfied, the bonding orbitals must be the symmetiy orbitals belonging to the same row of the same IR of the point group, i.e. they are symmetry-adapted. But it is uncertain whether the symmetry-adapted orbitals satisfy criterion of maximum overlap.

Autor: Chang-Guo Zhan - ; Department of Chemistry, Central China Normal University Wuhan 430070, The People’s Republic of China



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