Configuration Analysis in the LCAO Molecular Orbital Theory

A procedure is described which makes it possible to analyze and interpret the results of calculations performed by means of the LCAO–SCF molecular orbital method including configuration interaction (the Pariser–Parr–Pople method) in the language of the isoconjugate-hydrocarbon model, localized-orbital model, or other appropriate models. A general process is shown for expressing the wavefunctions of any electronic configurations or states based on the SCF orbitals by the corresponding wavefunctions based on “reference” orbitals. Specific formulas are given for expanding the wavefunctions of lower singlet and triplet configurations of the former type in terms of the configuration wavefunctions of the latter type. The π-electronic states of the phenol molecule are dealt with to illustrate the present analysis.

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