The relation between the structure of the first solvation shell and the IR spectra of aqueous solutions
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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).
KeywordsIons Solvation shell Hydrogen bond angles IR spectra
We thank the donors of the American Chemical Society Petroleum Research Fund and the National Science Foundation (grant CHE 0848427) for support of this research.
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