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Chemistry: Spectral signatures of hydrated proton vibrations in water clusters

Headrick, JM and Diken, EG and Walters, RS and Hammer, NI and Christie, RA and Cui, J and Myshakin, EM and Duncan, MA and Johnson, MA and Jordan, KD (2005) Chemistry: Spectral signatures of hydrated proton vibrations in water clusters. Science, 308 (5729). 1765 - 1769. ISSN 0036-8075

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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 (H3O+) and Zundel (H5O2+) 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.


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Headrick, JM
Diken, EG
Walters, RS
Hammer, NI
Christie, RA
Cui, J
Myshakin, EM
Duncan, MA
Johnson, MA
Jordan, KDjordan@pitt.eduJORDAN
Date: 17 June 2005
Date Type: Publication
Journal or Publication Title: Science
Volume: 308
Number: 5729
Page Range: 1765 - 1769
DOI or Unique Handle: 10.1126/science.1113094
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0036-8075
PubMed ID: 15961665
Date Deposited: 03 May 2013 14:44
Last Modified: 22 Jun 2021 12:55


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