SEMICLASSICAL SIMULATION OF ELECTRONIC-SPECTRA IN ANILINE-AR(N) CLUSTERS

We present results of semiclassical simulations of the electronic spectra and dynamics of aniline-Ar(n) (1 less-than-or-equal-to n less-than-or-equal-to 3) clusters. The spectral density formalism of Mukamel [3] is used to generate the spectra from the time dependent energy difference of the S0 and S1 states of aniline solvated by the argon atoms. A repulsive Ar-N interaction is incorporated in the Hamiltonian of the S1 state; this term permits a quantitative prediction of the origin shifts of the S1<--S0 transition (both red and blue shifts) for all the clusters studied. The temperature dependence of the spectrum of aniline-Ar2 is correlated with the underlying dynamics of this cluster.