We present a new semiclassical “divide-and-conquer” approach taylored for quantum dynamics simulations of high dimensional molecular systems.[1] We show how the method is 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. Then, we applied it to C60 fullerene, a system characterized by 174 vibrational degrees of freedom. Results show that the approach accurately account for quantum anharmonicities, purely quantum features like overtones, and the method does not suffer from the removal of degeneracy when the molecular symmetry is broken. Applications for nH2-protonated glycine and I2 in liquid Kr will be reported. [1] M. Ceotto, G. Di Liberto, and R. Conte, “Semiclassical “Divide-and-Conquer” Method for Spectroscopic Calculations of High Dimensional Molecular Systems”, Phys. Rev. Lett. 119, 010401 (2017);

Semiclassical “Divide-and-Conquer” Method for Spectroscopic Calculations of High Dimensional Molecular Systems / M. Ceotto, G. Di Liberto, F. Gabas, R. Conte, M. Buchholz. ((Intervento presentato al convegno Quantum Effects in Condensed Phase Systems tenutosi a Telluride nel 2017.

Semiclassical “Divide-and-Conquer” Method for Spectroscopic Calculations of High Dimensional Molecular Systems

M. Ceotto
Primo
;
G. Di Liberto;F. Gabas;R. Conte;M. Buchholz
2017

Abstract

We present a new semiclassical “divide-and-conquer” approach taylored for quantum dynamics simulations of high dimensional molecular systems.[1] We show how the method is 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. Then, we applied it to C60 fullerene, a system characterized by 174 vibrational degrees of freedom. Results show that the approach accurately account for quantum anharmonicities, purely quantum features like overtones, and the method does not suffer from the removal of degeneracy when the molecular symmetry is broken. Applications for nH2-protonated glycine and I2 in liquid Kr will be reported. [1] M. Ceotto, G. Di Liberto, and R. Conte, “Semiclassical “Divide-and-Conquer” Method for Spectroscopic Calculations of High Dimensional Molecular Systems”, Phys. Rev. Lett. 119, 010401 (2017);
27-lug-2017
Settore CHIM/02 - Chimica Fisica
Semiclassical “Divide-and-Conquer” Method for Spectroscopic Calculations of High Dimensional Molecular Systems / M. Ceotto, G. Di Liberto, F. Gabas, R. Conte, M. Buchholz. ((Intervento presentato al convegno Quantum Effects in Condensed Phase Systems tenutosi a Telluride nel 2017.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/522367
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