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Water structure, dynamics, and vibrational spectroscopy in sodium bromide solutions

J. Chem. Phys. 131, 144511 (2009); doi:10.1063/1.3242083

Published 13 October 2009

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Y.-S. Lin, B. M. Auer, and J. L. Skinner
Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, Wisconsin 53706, USA
We study theoretically the steady-state and ultrafast vibrational spectroscopy, in the OD-stretch region, of dilute HOD in aqueous solutions of sodium bromide. Based on electronic-structure calculations on clusters containing salt ions and water, we develop new spectroscopic maps that enable us to undertake this study. We calculate OD-stretch absorption line shapes as a function of salt concentration, finding good agreement with experiment. We provide molecular-level understandings of the monotonic (as a function of concentration) blueshift, and nonmonotonic line width. We also calculate the frequency time-correlation function, as measured by spectral diffusion experiments. Here again we obtain good agreement with experiment, finding that at the highest salt concentration spectral diffusion slows down by a factor of 3 or 4 (compared to pure water). For longer times than can be accessed experimentally, we find that spectral diffusion is very complicated, with processes occurring on multiple time scales. We argue that from 6 to 40 ps, relaxation involves anionic solvation shell rearrangements. Finally, we consider our findings within the general context of the Hofmeister series, concluding that this series must reflect only local ordering of water molecules. ©2009 American Institute of Physics
History: Received 2 July 2009; accepted 14 September 2009; published 13 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/144511/1
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KEYWORDS and PACS

Keywords
PACS
  • 63.50.-x
    Vibrational states in disordered systems
  • 61.25.Em
    Structure of molecular liquids
  • 78.30.Cp
    Infrared and Raman spectra in liquids
  • 66.10.C-
    Diffusion and thermal diffusion in liquids
  • 78.47.-p
    Spectroscopy of solid state dynamics
  • 71.15.Pd
    Molecular dynamics calculations and other numerical simulations (condensed matter electronic structure)
  • 61.20.Ja
    Computer simulation of liquid structure
  • YEAR: 2009

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

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