Excited state polarizabilities of methanolclusters

Abstract

An ab initio investigation of the polarizabilities of the first two excited states of methanol clusters [(CH₃OH)_n, n = 1–12] has been carried out employing time dependent density functional theory with B3LYP exchange correlation functional using 6-311++G(d,p) and Sadlej basis sets. Good linear correlations have been demonstrated for the first and second excited state polarizabilities as a function of the aggregation number (n) of the methanol clusters. On the contrary, for water clusters the variations of excited state polarizabilities with cluster size are found to be non-monotonic. The variations of the excitation energies and oscillator strengths with n for the first three excited states of methanol clusters and water clusters are also reported.