Title: Semiclassical "Divide-and-Conquer" Method for Spectroscopic Calculations of High Dimensional Molecular Systems,
Abstract: A new semiclassical "divide-and-conquer" method is presented with the aim of
demonstrating that quantum dynamics simulations of high dimensional molecular
systems are doable. The method is first tested by calculating the quantum
vibrational power spectra of water, methane, and benzene - three molecules of
increasing dimensionality for which benchmark quantum results are available -
and then applied to C60, a system characterized by 174 vibrational degrees of
freedom. Results show that the approach can accurately account for quantum
anharmonicities, purely quantum features like overtones, and the removal of
degeneracy when the molecular symmetry is broken.