CINECA IRIS Institutional Research Information System
IRIS è la soluzione IT che facilita la raccolta e la gestione dei dati relativi alle attività e ai prodotti della ricerca. Fornisce a ricercatori, amministratori e valutatori gli strumenti per monitorare i risultati della ricerca, aumentarne la visibilità e allocare in modo efficace le risorse disponibili.
EnglishWe present a methodology for the theoretical evaluation of infrared intensities for molecules in solution in the polarizable continuum model (PCM) framework. In particular we focus on the calculation of terms related to the solvent polarization induced by the probing field (cavity field term) and on their dependence on the cavity geometry. Numerical tests for few model molecules have been done and compared with semiclassical models.
Utilizza questo identificativo per citare o creare un link a questo documento:
http://hdl.handle.net/11384/59331| Titolo: | On the calculation of infrared intensities in solution within the Polarizable Continuum Model |
| Autori interni: | CAPPELLI, Chiara |
| Data di pubblicazione: | 2000 |
| Rivista: | JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY |
| Abstract: | We present a methodology for the theoretical evaluation of infrared intensities for molecules in solution in the polarizable continuum model (PCM) framework. In particular we focus on the calculation of terms related to the solvent polarization induced by the probing field (cavity field term) and on their dependence on the cavity geometry. Numerical tests for few model molecules have been done and compared with semiclassical models. |
| Handle: | http://hdl.handle.net/11384/59331 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
Copyright © 2017