title: The relation between the structure of the first solvation shell and the IR spectra of aqueous solutions.
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).
authors.affiliation: Department of Chemistry, Boston University, Boston, MA 02215 USA.
authors.forename: Revati
authors.initials: R
authors.lastname: Kumar
authors.forename: Tom
authors.initials: T
authors.lastname: Keyes
keywords: Hydrogen bond angles; IR spectra; Ions; Solvation shell