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The relation between the structure of the first solvation shell and the IR spectra of aqueous solutions

Journal of Biological Physics, ISSN: 0092-0606, Vol: 38, Issue: 1, Page: 75-83
2012
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Article Description

The spectroscopic signatures of solvated anions and cations, in the O-H stretch region of water, are studied using the POLIR potential. Shifts in the spectra are shown to correlate very well with the distribution of a particular hydrogen bond angle for the waters in the first solvation shell. The results indicate that the spectral shifts might be predicted from MD simulations in a computationally convenient fashion, avoiding an explicit calculation of the spectra, as first suggested by Sharp et al. (J Chem Phys 114(4):1791-1796, 2001). © 2011 Springer Science+Business Media B.V.

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