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1954•Proceedings of the Royal Society of London A Mathematical and Physical SciencesRequires access

The molecular orbital theory of chemical valency - XVIII. Localized orbitals in conjugated molecules

P. P. Manning

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Abstract

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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What this paper is about

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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Available abstract

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.

Key concepts: Molecular orbital theory, Molecular orbital, Slater-type orbital, Molecular orbital diagram, Localized molecular orbitals, Valency, Linear combination of atomic orbitals, Complete active space

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