Data di Pubblicazione:
2019
Citazione:
Semiclassical Molecular Dynamics : a useful Tool for Spectroscopic Interpretation / M. Ceotto, R. Conte, G. Di Liberto, F. Gabas, M. Micciarelli, C. Aieta, G. Bertaina, M. Cazzaniga, M. Buchholz, F. Grossmann, J. Suarez Corujo. ((Intervento presentato al convegno VISPEC : International Summer School on Vibrational Spectroscopy tenutosi a Brescia nel 2019.
Abstract:
I will present some novel theoretical methods based on semiclassical molecular dynamics and designed for spectroscopy calculations (for example IR) of high dimensional and/or condensed phase systems. These approaches are predictive. They are either based on a “divide-and-conquer” strategy, whereby the full dimensional spectra are obtained as a composition of several lower dimensional ones, or they exploit hierarchically the different levels of accuracy of different semiclassical propagators.[1-5] All methods provide frequency estimates whose Mean Absolute Error is generally within 10-20 wavenumbers of exact quantum mechanical results (when available), or experiments. The methods can be interfaced easily to ab initio molecular dynamics simulations allowing one to treat pretty large systems.[6-9] I will illustrate some applications involving several gas phase and some condensed phase systems.
Tipologia IRIS:
14 - Intervento a convegno non pubblicato
Keywords:
semiclassical
Elenco autori:
M. Ceotto, R. Conte, G. Di Liberto, F. Gabas, M. Micciarelli, C. Aieta, G. Bertaina, M. Cazzaniga, M. Buchholz, F. Grossmann, J. Suarez Corujo
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