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The vibrational spectrum of the hydrated proton: Comparison of experiment, simulation, and normal mode analysis
Abstract
The vibrational properties of the hydrated proton and deuteron in bulk phase water and deuterated water are investigated spectroscopically and computationally. Mid-infrared spectra of aqueous acid solutions are measured by attenuated total reflectance-Fourier transform IR spectroscopy and compared with pure water and salt/counterion spectra to extract high-quality hydrated proton spectra at a series of concentrations. Multistate empirical valence bond simulations of the excess proton in bulk phase water are also performed, allowing the autocorrelation function of the time derivative of the dipole moment, and hence the power spectrum of the hydrated proton, to be evaluated. The experimental and theoretical spectra are found to be in very good agreement. Normal mode analysis of the bulk phase simulation data allows definitive assignment of the spectrum. The associated motions are found to be represented by both Eigen and Zundel forms of the hydrated proton.
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Citations
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
“An acidic aqueous solution exhibits a broad continuous absorption between 1000 and 3100 cm − 1 and additional bands with respect to neutral water near 1200, 1740, and 2900 cm − 1 [269,300 – 303] consistent with the presence of both, the Eigen and the Zundel forms of the hydrated proton [303].”
BackgroundKreuer, K.-D., Paddison, S. J., Spohr, E., & Schuster, M. (2004) · Chemical Reviews · doi:10.1021/cr020715f · Cited by 2,187
Ultrafast 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
- Kim, J., Schmitt, U. W., Gruetzmacher, J. A., Voth, G. A., & Scherer, N. E.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2002-01-08
- Volume
- 116
- Issue
- 2
- Pages
- 737-746
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2046267531
- Cited by
- 214
- References
- 0
- FWCI
- 7.16
- Type
- journal article
- Language
- en
- Open access
- closed
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- Kim, J., Schmitt, U. W., Gruetzmacher, J. A., Voth, G. A., & Scherer, N. E. (2002). The vibrational spectrum of the hydrated proton: Comparison of experiment, simulation, and normal mode analysis. The Journal of Chemical Physics. https://doi.org/10.1063/1.1423327
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