Department of Chemistry, University of California, Santa Cruz, California 95064
The electronic spectra and the photodissociation dynamics of OClO on the excited state in bulk water, acetonitrile and ethanol are computed using classical molecular dynamics computer simulations. The trajectories are run on an ab-initio potential energy surface of K. A. Peterson (J. Chem. Phys. 109, 8864 (1998)), which is fit to a global 3-D analytical surface. The calculated cage escape probability in these liquids seems to correlate with the vibrational relaxation rate of the parent molecule and is in reasonable agreement with experiments in water and acetonitrile, but somewhat overestimates the experimental probability in the case of ethanol.