Hybrid Monte Carlo simulations of vertical electronic transitions in acetone in aqueous solution
A simulation of the n -> pi* absorption and the pi -> n fluorescence of acetone in aqueous solution is reported. The model has an explicit solvent representation with an effective ab initio treatment of the solute. The model attempts to balance quantum chemistry, intermolecular interactions and statistical thermodynamics. It includes a non-electrostatic perturbation on the solute which models the
