Semiclassical Molecular Dynamics Simulations of the Excited State Photodissociation Dynamics of H₂O in the AB₁ Band

The photodissociation dynamics of H 2 O in the A 1 B 1 band is investigated by implementing a recently developed time-sliced semiclassical initial value representation method (Burant, J. C.; Batista, V. S. J. Chem. Phys. 2002, 116, 2748). The capabilities of the computational method are explored as applied to calculations of partial and total photodissociation cross sections associated with highly excited vibrational states of H 2 O. The direct comparison of our semiclassical results with full quantum mechanical calculations shows that the semiclassical approach is able to describe the H 2 O spectroscopy and the overall photodissociation dynamics in excellent agreement with full quantum mechanical results.