Abstract

In the previous paper, a method for the analysis of spin correlation in molecules has been proposed. The method is based on the calculation of local contributions to the 〈S2〉 expectation value for the spin-coupled wavefunction. This spin correlation analysis is applied here to the description of different spin multiplicity states of various π-electron systems: methylenebenzenes, naphthalene, azulene and two systems containing four-membered antiaromatic rings. The quantitative performance of the spin-coupled method is very satisfactory. A simple and transferable picture of space and spin correlation in these systems emerges in a natural way.

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