The relation between the structure of the first solvation shell and the IR spectra of aqueous solutions
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
Kumar, R., & Keyes, T. (2012). The relation between the structure of the first solvation shell and the IR spectra of aqueous solutions. Journal of Biological Physics, 38 (1), 75-83. https://doi.org/10.1007/s10867-011-9243-7