Excited state polarizabilities of methanol clusters.
An ab initio investigation of the polarizabilities of the first two excited states of methanol clusters [(CH(3)OH)(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.
Gupta
Kartick
K
Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Center, Mumbai 400 085, India.
Ghanty
Tapan K
TK
Ghosh
Swapan K
SK