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Gas-Phase Infrared Spectrum of the Protonated Water Dimer
Abstract
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 + (H 2 O) 2 [and D + (D 2 O 2 ] 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 H 5 O 2 + ). 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.
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Cited by
Infrared spectroscopy of proteins
Barth, A. (2007) · Biochimica et Biophysica Acta (BBA) - Bioenergetics · doi:10.1016/j.bbabio.2007.06.004 · Cited by 5,129
“In particular, the isolated (i.e. non-solvated) Eigen cation H 3 O + (H 2 O) 3 has a characteristic absorption at 2665 cm − 1 (OH stretch) [297,298] and the isolated Zundel cation H 2 O ⋯ H + ⋯ OH 2 near 1750 cm − 1 (HOH bend) and 1050 cm − 1 (O ⋯ H + ⋯ O stretch or bend) [297,299].”
BackgroundUltrafast 2D IR spectroscopy of the excess proton in liquid water
Thämer, M., De Marco, L., Ramasesha, K., Mandal, A., & Tokmakoff, A. (2015) · Science · doi:10.1126/science.aab3908 · Cited by 361
Metadata
- Authors
- Asmis, K. R., Pivonka, N. L., Santambrogio, G., Brümmer, M., Kaposta, C., Neumark, D. M., & Wöste, L.
- Venue
- Science
- Published
- 2003-02-28
- Volume
- 299
- Issue
- 5611
- Pages
- 1375-1377
- ISSN
- 0036-8075 (ISSN-L)
- 1095-9203
- OpenAlex
- W2097101537
- Cited by
- 414
- References
- 0
- FWCI
- 20.24
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Gas-Phase Infrared Spectrum of the Protonated Water Dimer. https://app.cochat.ai/papers/10.1126/science.1081634
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- Asmis, K. R., Pivonka, N. L., Santambrogio, G., Brümmer, M., Kaposta, C., Neumark, D. M., & Wöste, L. (2003). Gas-Phase Infrared Spectrum of the Protonated Water Dimer. Science. https://doi.org/10.1126/science.1081634
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