Electronic spectral shifts of the 1L b(α) excitation of aromatic molecule–rare-gas heteroclusters

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Abstract
Microscopic spectral shifts of the lowest spin‐allowed weak 1 L b (α) transitions of heteroclusters consisting of inert‐gas atoms bound to naphthalene, phenanthrene, and pyrene were evaluated utilizing the multicenter monopole representation for the dispersive intermolecular interactions, in conjunction with a semiempirical scaling of the Hückel transition monopoles. These calculations predict that the spectral shift for the electronic origin of the 1 L a (p) transition is higher by a numerical factor of 2–4 than for the weak 1 L b (α) transition, in accord with experiment. The semiempirical theory was applied for the calculation of cluster size and isomer structure dependence of the 1 L b (α) spectral shifts in these heteroclusters.

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