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.

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Cited by in corpus (4)

• "Divide and Conquer" Semiclassical Molecular Dynamics: A practical method for Spectroscopic calculations of High Dimensional Molecular Systems
• Application of the Mixed Time-averaging Semiclassical Initial Value Representation method to Complex Molecular Spectra
• Vibrational Investigation of Nucleobases by Means of Divide and Conquer Semiclassical Dynamics
• Semiclassical vibrational spectroscopy with Hessian databases