Abstract

Within the π-electron approximation, formulas are displayed for some of the properties of the benzene molecule. The integrals which enter the formulas are treated as empirical parameters. The one-electron integrals are interpreted as being over-orthogonalized atomic orbitals consistent with the use of zero differential overlap for the two-electron integrals. An attempt is made to find one set of parameters which will simultaneously account for several properties of the benzene molecule. The resolution of benzene integrals into empirically evaluated components in a quantum mechanically well-defined way firstly provides a more critical test of the level of the π-electron approximation and secondly renders more sure the use of these parameter values for other molecules.

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