Related Experiment Video
Updated: Feb 25, 2026

Ultrafast Time-resolved Near-IR Stimulated Raman Measurements of Functional π-conjugate Systems
Published on: February 10, 2020
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated
Tommaso Giovannini1, Marta Olszówka1, Franco Egidi1
1Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
Abstract:
We present an analytical formulation and implementation of Raman and Raman Optical Activity (ROA) spectra within a three-layer fully polarizable Quantum Mechanical (QM)/ Molecular Mechanics (MM)/Polarizable Continuum Model (PCM) approach. Polarization effects in the MM layer are modeled by exploiting the Fluctuating Charges (FQ) method, in which MM solvent atoms are endowed with electric charges that can be mutually polarized by the solute QM density. Because of its fully polarizable atomistic description, QM/FQ/PCM is able to account for specific solvent effects like those due to hydrogen bonds, providing a physical picture for protic solvents such as water. Applications to aqueous (R)-methyloxirane and (S)-methyllactate are presented, and results are compared with available experimental data.
Related Concept Videos
Raman Spectroscopy: Overview
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and...
Measuring Reaction Rates
Properties of Enantiomers and Optical Activity
Raman Spectroscopy Instrumentation: Overview
The monochromatic laser source, typically using visible or near-infrared radiation, generates a highly focused beam of light. This light interacts with the molecules of the sample, scattering some of the light. Liquid and gaseous samples are usually tested in ordinary glass capillaries, while solids can be analyzed as powders packed in capillaries or as potassium...
Molecular Shape and Polarity
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to...

