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Theoretical Approach to the Calculation of Vibrational Raman Spectra in Solution within the Polarizable Continuum Model

✍ Scribed by Corni, Stefano; Cappelli, Chiara; Cammi, Roberto; Tomasi, Jacopo

Book ID
121860314
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
64 KB
Volume
105
Category
Article
ISSN
1089-5639

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The prediction accuracy of density functional theory (DFT) has been investigated for the calculation of harmonic vibrational frequencies of natural, protected amino acids and dipeptides in solution within two implementations of polarizable conductor continuum model (CPCM). A training set of 20 amino