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Updated: Feb 13, 2026

Measurement and Analysis of Atomic Hydrogen and Diatomic Molecular AlO, C2, CN, and TiO Spectra Following Laser-induced Optical Breakdown
Published on: February 14, 2014
Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution
Tommaso Giovannini1, Gianluca Del Frate1, Piero Lafiosca1
1Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy. chiara.cappelli@sns.it.
Abstract:
We present a computational methodology based on a polarizable Quantum Mechanical (QM)/Molecular Mechanics (MM) approach to accurately compute the Vibrational Optical Activity (VOA) spectra of chiral systems. This approach is applied for the calculation of Infrared (IR), Vibrational Circular Dichroism (VCD), Raman and Raman Optical Activity (ROA) spectra of aqueous solutions of (l)-methyl lactate and (S)-glycidol. Remarkable agreement between calculations and experiments is reported, showing the reliability and accuracy of the methodology, especially with respect to standard continuum solvation approaches.
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