Semiclassical initial value representation treatment of a hydrogen bonded complex of rigid water molecules from a single trajectory in Cartesian coordinates.
A semiclassical initial value representation approach for molecular systems in Cartesian coordinates is combined with a recently proposed time averaging technique [J. Chem. Phys. 118, 7174 (2003)]. It is shown that a single trajectory can yield the zero-point energy of the water dimer with good accuracy for the model chosen when compared to fully constrained Cartesian semiclassical calculations. The convergence with respect to the number of averaging time origins is discussed.
Issack
Bilkiss B
BB
Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada.
Roy
Pierre-Nicholas
PN