Data di Pubblicazione:
2019
Citazione:
Improved semiclassical dynamics through adiabatic switching trajectory sampling / R. Conte, L. Parma, C. Aieta, A. Rognoni, M. Ceotto. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 151:21(2019 Dec 07). [10.1063/1.5133144]
Abstract:
We introduce an improved semiclassical dynamics approach to quantum vibrational spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily driven toward non-harmonic quantization by slowly switching on the actual potential. The new coordinates and momenta serve as initial conditions for the semiclassical dynamics calculation, leading to a substantial decrease in the number of chaotic trajectories to deal with. Applications are presented for model and molecular systems of increasing dimensionality characterized by moderate or high chaoticity. They include a bidimensional Henon-Heiles potential, water, formaldehyde, and methane. The method improves accuracy and precision of semiclassical results and it can be easily interfaced with all pre-existing semiclassical theories.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
semiclassical, spectroscopy, adiabatic
Elenco autori:
R. Conte, L. Parma, C. Aieta, A. Rognoni, M. Ceotto
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