Spectral Signatures of Hydrated Proton Vibrations in Water Clusters

Author:

Headrick Jeffrey M.123,Diken Eric G.123,Walters Richard S.123,Hammer Nathan I.123,Christie Richard A.123,Cui Jun123,Myshakin Evgeniy M.123,Duncan Michael A.123,Johnson Mark A.123,Jordan Kenneth D.123

Affiliation:

1. Sterling Chemistry Laboratory, Yale University, Post Office Box 208107, New Haven, CT 06520, USA.

2. Department of Chemistry, University of Georgia, Athens, GA 30602, USA.

3. Department of Chemistry, University of Pittsburgh, Pittsburgh, PA 15260, USA.

Abstract

The ease with which the pH of water is measured obscures the fact that there is presently no clear molecular description for the hydrated proton. The mid-infrared spectrum of bulk aqueous acid, for example, is too diffuse to establish the roles of the putative Eigen (H 3 O + ) and Zundel (H 5 O 2 + ) ion cores. To expose the local environment of the excess charge, we report how the vibrational spectrum of protonated water clusters evolves in the size range from 2 to 11 water molecules. Signature bands indicating embedded Eigen or Zundel limiting forms are observed in all of the spectra with the exception of the three- and five-membered clusters. These unique species display bands appearing at intermediate energies, reflecting asymmetric solvation of the core ion. Taken together, the data reveal the pronounced spectral impact of subtle changes in the hydration environment.

Publisher

American Association for the Advancement of Science (AAAS)

Subject

Multidisciplinary

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