On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation

Chiara Cappelli; Susanna Monti; Giovanni Scalmani; Vincenzo Barone

doi:10.1021/ct100048g

On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation

J Chem Theory Comput. 2010 May 11;6(5):1660-9. doi: 10.1021/ct100048g.

Authors

Chiara Cappelli¹, Susanna Monti¹, Giovanni Scalmani¹, Vincenzo Barone¹

Affiliation

¹ 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.

PMID: 26615698
DOI: 10.1021/ct100048g

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.