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| On the Spectroscopic Features and Analyzing Method of Raman OH Stretch Band of H2O |
| HU Qing-cheng, MA Ya-jie |
College of Mining and Coal, Inner Mongolia University of Science and Technology, Baotou 014010, China
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Abstract The OH stretch band of H2O shows features of superposing multi-peaks, a broad and asymmetric band, which arises mainly from the complex water structure. The experimental results reveal that the OH stretch band width and main-peak wavenumber change continuously with increasing temperature in the range of -20~300 ℃: with increasing temperature, the band width gradually decreases and the main peak blue shifts; there are still prominent spectral intensities around 3 420 cm-1 although the main peak shifts from ~3 420 to ~3 130 cm-1. It is the widespread hydrogen bonding interactions that enlarge the random distribution range of the laser scattering by water, and this distribution can be described with the Gaussian function whose exponential regularity is consistent with the exponential form in the formula of the scattering cross section. However, it is found that the Gaussian peaks used for fitting the OH stretch band of water need to be broadened to achieve a good fitting degree, unlike the circumstances for the common simple molecules controlled by Vander Waals force that narrow Gaussian peaks are reliable for fitting, indicating the collision broadening and doppler broadening are insufficient for explaining the broadening effect in the OH stretch band. The hydrogen bonding promotes the cooperative and delocalized vibrations of modes among water molecules, which enriches the frequencies of OH stretching. Furthermore, the tetrahedral hydrogen bonding configuration brings about intermolecular vibrational couplings, which change the OH stretching frequencies and enhance the abnormal broadening of the OH stretch peak. We classify the five main hydrogen bonding configurations in water: two tetrahedral and three non-tetrahedral, and correspondingly use five broadened Gaussian peaks to fit the OH stretch band. Using this preferred scheme, the OD/OH stretch bands under different conditions of temperature, H↔D substitution, and salt-adding can be satisfactorily reproduced.
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Received: 2025-01-14
Accepted: 2025-06-06
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