Title

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

Document Type

Article

Publication Date

1-1-2012

Abstract

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.

Publication Source (Journal or Book title)

Journal of Biological Physics

First Page

75

Last Page

83

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