We report some results on the calculation of vibrational spectra of molecules in condensed phase with accounting simultaneously for anharmonicity and solute-solvent interactions, the latter being described by means of the polarizable continuum model (PCM). Density functional theory force fields are employed as well as a new implementation of the PCM cavity and its derivatives. The results obtained for formaldehyde and simple peptide prototypes show that our approach is able to yield a quantitative agreement with experiments for vacuo-to-solvent harmonic and anharmonic frequency shifts.
Titolo: | On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation | |
Autori: | ||
Data di pubblicazione: | 2010 | |
Rivista: | ||
Digital Object Identifier (DOI): | http://dx.doi.org/10.1021/ct100048g | |
Handle: | http://hdl.handle.net/11384/59366 | |
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.