Semiclassical "divide-and-Conquer" Method for Spectroscopic Calculations of High Dimensional Molecular Systems
Articolo
Data di Pubblicazione:
2017
Citazione:
Semiclassical "divide-and-Conquer" Method for Spectroscopic Calculations of High Dimensional Molecular Systems / M. Ceotto, G. Di Liberto, R. Conte. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 119:1(2017 Jul 06), pp. 010401.1-010401.7.
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.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Semiclassical Molecular dynamics
Elenco autori:
M. Ceotto, G. Di Liberto, R. Conte
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