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Updated: Oct 3, 2025

Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy
Published on: August 13, 2019
Doubly Resonant Sum-Frequency Vibrational Spectroscopy of 1,1'-Bi-2-naphthol Chiral Solutions Due to the Nonadiabatic
Ren-Hui Zheng1, Feng-Qi Dong2, Wen-Mei Wei2
1Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China.
Abstract:
Second-order nonlinear spectroscopy is a powerful tool in exploring significant physical and chemical characteristics at various interfaces and on chiral systems. We present a method of computing the nonadiabatic couplings between the different excited electronic states with time-dependent density functional theory and then study doubly resonant sum-frequency vibrational spectroscopy (SFVS) of chiral solutions due to the nonadiabatic, Franck-Condon, and Herzberg-Teller (HT) effects. The calculations for R-1,1'-bi-2-naphthol show that the theoretical spectra agree with experiment, and the nonadiabatic corrections are comparable with the HT terms or even larger for some vibrational modes, which is different from the mechanism of SFVS off electronic resonance. Doubly resonant SFVS may be a useful method of studying the nonradiative transition and nonadiabatic effect between the excited electronic states.
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