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EnglishIn this paper we show how it is possible to treat the quantum vibrational relaxation of a chromophore, embedded in a complex atomic-molecular environment, via the explicit solution of the time-dependent Schroedinger equation once using a proper separation between quantum and semiclassical degrees of freedom. The rigorous theoretical framework derived, based on first principles and making use of well defined approximations/assumptions, is utilized to construct a general model for the kinetics of the vibrational relaxation as obtained by the direct evaluation of the density matrix for all the relevant quantum state transitions. Application to (deuterated) N-methylacetamide (the typical benchmark used as a model for the amino acids) shows that the obtained theoretical-computational approach captures the essential features of the experimental process, unveiling the basic relaxation mechanism involving several vibrational state transitions.
| Titolo: | Modelling vibrational relaxation in complex molecular systems |
| Autori: | |
| Data di pubblicazione: | 2019 |
| Rivista: | |
| Handle: | http://hdl.handle.net/11697/139146 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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