http://www.cnr.it/ontology/cnr/individuo/prodotto/ID40315
On the calculation of vibrational frequencies for molecules in solution beyond the harmonic approximation (Articolo in rivista)
- Type
- Label
- On the calculation of vibrational frequencies for molecules in solution beyond the harmonic approximation (Articolo in rivista) (literal)
- Anno
- 2010-01-01T00:00:00+01:00 (literal)
- Alternative label
C. Cappelli, S. Monti, G. Scalmani, V. Barone (2010)
On the calculation of vibrational frequencies for molecules in solution beyond the harmonic approximation
in Journal of chemical theory and computation
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- C. Cappelli, S. Monti, G. Scalmani, V. Barone (literal)
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- DCCI;
ICCOM;
Gaussian;
SNS. (literal)
- Titolo
- On the calculation of vibrational frequencies for molecules in solution beyond the harmonic approximation (literal)
- 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. (literal)
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- Autore CNR
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