2022年1月8日 · The comparison between the Raman spectrum of normal water and the Raman spectrum of heavy water (deuterium oxide) allows us to easily verify the harmonic oscillator-based model of molecular vibrations.

2021年12月1日 · Here, we investigate the structure and dissociation process of interfacial water on atomically flat Pd single-crystal (Pd (hkl)) surfaces by combining in situ Raman spectroscopy (SHINERS) and...

2008年6月12日 · IR and Raman (parallel- and perpendicular-polarized) spectra in the OH stretch region for liquid water were measured some years ago, but their interpretation is still controversial. In part, this is because theoretical calculation of such spectra for a neat liquid presents a formidable challenge due to the coupling between vibrational ...

2015年2月13日 · In this contribution, we present an integrated theoretical and computational framework (named many-body molecular dynamics or MB-MD) that, by systematically removing uncertainties associated with existing approaches, enables a rigorous modeling of vibrational spectra of water from quantum dynamical simulations.

2019年8月14日 · Raman scattering spectrum of pure water. The shoulder at ~3250 cm-1 corresponds to the asymmetric –OH stretch, and the most intense feature at ~3410 cm-1 corresponds to the symmetric –OH stretch. Even more intriguing, there is a small shoulder at ~3630 cm-1 which corresponds to the –OH stretch of a water molecule which is only partially ...

2020年9月15日 · The OH/OD stretch band on Raman spectra of water is complex, and understanding the spectral features based on water structure needs further study. This study investigates Raman spectra of isotopic substitution (IS) of water (with vol. ratio VH2O/VD2O of 0/1, 1/4, 1/1, 4/1 and 1/0) at temps. from 303 to 573 K.

1998年2月1日 · In this paper, we have proposed a new interpretation of Raman spectra in liquid water. Both high-frequency regions above 1600 cm −1 and low-frequency region below 250 cm −1 are consistently explained by the temporal tetrahedral-like structure of five water molecules.

We report the first ab initio simulations of the Raman spectra of liquid water, obtained by combining first principles molecular dynamics and density functional perturbation theory. Our computed spectra are in good agreement with experiments, especially in …

2023年4月7日 · Two-dimensional spectroscopic techniques combining terahertz (THz), infrared (IR), and visible pulses offer a wealth of information about coupling among vibrational modes in molecular liquids, thus...

2022年5月31日 · In this review, works for structural analysis of water by NIR and Raman spectroscopy were summarized. From resolution-enhanced spectra, the spectral components of water were obtained. The spectral features correspond to the structures of water with different hydrogen bonds and the interactions of water and solutes.