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Issue 1, 1977
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Construction of molecular orbital energy level diagrams by the method of progressive interactions of atomic orbitals

Abstract

A method of building up molecular orbital systems by different routes is suggested so that in each route, atomic orbitals are added successively, one at a time, until the molecule of interest is complete. In general the molecular energy levels of a system after addition of an atomic orbital alternate with those before. This property is used to arrive at a diagrammatic representation of the molecular orbital energy levels of a molecule without having to specify values for the parameters involved. This method will apply to any variational problem where the approximate eigenfunction is expressed as a linear combination of other functions and the Hamiltonian remains unchanged when the basis set is increased by one.

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Article type: Paper
DOI: 10.1039/F29777300067
Citation: J. Chem. Soc., Faraday Trans. 2, 1977,73, 67-75
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    Construction of molecular orbital energy level diagrams by the method of progressive interactions of atomic orbitals

    W. T. Dixon, J. Chem. Soc., Faraday Trans. 2, 1977, 73, 67
    DOI: 10.1039/F29777300067

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