Abstract

Microscopic spectral shifts of the electronic spectra of heteroclusters consisting of inert-gas atoms bound to a large aromatic molecule were evaluated utilizing the multicentre monopole representation for the dispersive intermolecular interactions, which rests on the Hückel of SCF π molecular wavefunctions, in conjunction with a semi-empirical scaling of the transition monopoles. A successful application of this semi-empirical scheme for the evaluation of the spectral shifts of tetracene·R n(R=Ar,Kr) clusters with n=1–6 correlates structural and spectroscopic data.

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