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EnglishWe 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.
http://hdl.handle.net/11384/59366| Titolo: | On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation |
| Autori interni: | CAPPELLI, Chiara BARONE, Vincenzo |
| Data di pubblicazione: | 2010 |
| Rivista: | JOURNAL OF CHEMICAL THEORY AND COMPUTATION |
| Abstract: | 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. |
| Handle: | http://hdl.handle.net/11384/59366 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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