화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.106, No.33, 8271-8277, 2002
Semiclassical molecular dynamics simulations of the excited state photodissociation dynamics of H2O in the A(1)B(1) band
The photodissociation dynamics of H2O 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 H2O. The direct comparison of our semiclassical results with full quantum mechanical calculations shows that the semiclassical approach is able to describe the H2O spectroscopy and the overall photodissociation dynamics in excellent agreement with full quantum mechanical results.