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Originally published in Science Express on 6 February 2003
Science 28 February 2003:
Vol. 299. no. 5611, pp. 1375 - 1377
DOI: 10.1126/science.1081634
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Reports

Gas-Phase Infrared Spectrum of the Protonated Water Dimer

Knut R. Asmis,1* Nicholas L. Pivonka,23 Gabriele Santambrogio,1 Mathias Brümmer,1 Cristina Kaposta,1 Daniel M. Neumark,23* Ludger Wöste1

The protonated water dimer is a prototypical system for the study of proton transfer in aqueous solution. We report infrared photodissociation spectra of cooled H+(H2O)2 [and D+(D2O2] ions, measured between 620 and 1900 wave numbers (cm-1). The experiment directly probes the shared proton region of the potential energy surface and reveals three strong bands below 1600 cm-1 and one at 1740 cm-1 (for H5O2+). From a comparison to multidimensional quantum calculations, the three lower energy bands were assigned to stretching and bending fundamentals involving the O···H+···O moiety, and the highest energy band was assigned to a terminal water bend. These results highlight the importance of intermode coupling in shared proton systems.

1 Institut für Experimentalphysik, Freie Universität Berlin, Arnimallee 14, D 14195 Berlin, Germany.
2 Department of Chemistry, University of California,
3 Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
*   To whom correspondence should be addressed. E-mail: asmis{at}physik.fu-berlin.de (K.R.A.); dan{at}radon.cchem.berkeley.edu (D.M.N.)

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