Abstract
When the molecular orbital wave function is taken as a single determinant it is not possible to construct localized orbitals for the mobile electrons by transforming the occupied orbitals. Here localized orbitals are introduced without approximation by combining molecular and virtual orbitals in a single transformation. The new forms of the orbital equations are discussed and shown to be formally identical with the original Hiickel approximation. The method is not restricted to π orbitals.
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Schedule a callMore From: Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences
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