title: On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation.
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.
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, I-56126 Pisa, Italy, Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, via Moruzzi,1 I-56124 Pisa, Italy, Gaussian, Inc., 340 Quinnipiac Street, Building 40, Wallingford, Connecticut 06492, and Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa, Italy.
authors.forename: Chiara
authors.initials: C
authors.lastname: Cappelli
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, I-56126 Pisa, Italy, Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, via Moruzzi,1 I-56124 Pisa, Italy, Gaussian, Inc., 340 Quinnipiac Street, Building 40, Wallingford, Connecticut 06492, and Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa, Italy.
authors.forename: Susanna
authors.initials: S
authors.lastname: Monti
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, I-56126 Pisa, Italy, Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, via Moruzzi,1 I-56124 Pisa, Italy, Gaussian, Inc., 340 Quinnipiac Street, Building 40, Wallingford, Connecticut 06492, and Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa, Italy.
authors.forename: Giovanni
authors.initials: G
authors.lastname: Scalmani
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, I-56126 Pisa, Italy, Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, via Moruzzi,1 I-56124 Pisa, Italy, Gaussian, Inc., 340 Quinnipiac Street, Building 40, Wallingford, Connecticut 06492, and Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa, Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone