Herzberg-Teller Effect Predominates in Sum-Frequency Vibrational Spectroscopy of Limonene Chiral Liquids.

Published in: The journal of physical chemistry. B (2020)

We theoretically study the bulk sum-frequency vibrational spectroscopy of chiral liquids under the influence of the Franck-Condon, Herzberg-Teller, and nonadiabatic effects. With quantum chemistry computations we calculate the chiral spectra for the R-limonene molecule. When we compare the theoretical and experimental spectra, we find that the Herzberg-Teller effect under the Born-Oppenheimer approximation, instead of the nonadiabatic effect, predominates in the chiral spectra.

Keyphrases

density functional theory
molecular dynamics
ionic liquid
capillary electrophoresis
high resolution
mass spectrometry
energy transfer