1 Centre for Research in Molecular Modeling, Department of Chemistry & Biochemistry, Concordia University, Montréal, Québec, Canada H4B 1R6.

We have investigated the photodissociation dynamics of NaI(H(2)O)(n) [n = 1-4] clusters using the molecular dynamics with quantum transitions method and a quantum mechanics/molecular mechanics description of NaI(H(2)O)(n), which involves a semiempirical valence-bond approach to describe the NaI electronic structure and classical solvent-solvent and solute-solvent interaction potentials. Our simulation results show that the NaI(H(2)O)(n) excited-state population decay upon reaching the NaI...