Probing Hydrogen Bonding Orbitals: Resonant Inelastic Soft X-ray Scattering of Aqueous NH3

Authors

L. Weinhardt, University of Nevada, Las VegasFollow
E. Ertan, Stockholm University
M. Iannuzzi, University of Zurich
M. Weigand, Universität WürzburgFollow
O. Fuchs, Universität Würzburg
M. Bär, Helmholtz-Zentrum Berlin
Monica Blum, University of Nevada, Las VegasFollow
J. D. Denlinger, Lawrence Berkeley National Laboratory
W. Yang, Lawrence Berkeley National LaboratoryFollow
E. Umbach, Karlsruhe Institute of TechnologyFollow
M. Odelius, Stockholm University
Clemens Heske, University of Nevada, Las VegasFollow

Document Type

Article

Publication Date

9-18-2015

Publication Title

Physical Chemistry Chemical Physics

Volume

17

Issue

40

First page number:

27145

Last page number:

27153

Abstract

To probe the influence of hydrogen bonding on the electronic structure of ammonia, gas phase and aqueous NH3 have been investigated using soft X-ray absorption (XAS), resonant inelastic soft X-ray scattering (RIXS), and electronic structure calculations including dynamical effects. Strong spectral differences in the XAS scans as well as in the RIXS spectra between gas phase and aqueous NH3 are attributed to orbital mixing with the water orbitals, dipole–dipole interactions, differences in vibronic coupling, and nuclear dynamics on the time-scale of the RIXS process. All of these effects are consequences of hydrogen bonding and the impact of the associated orbitals, demonstrating the power of XAS and RIXS as unique tools to study hydrogen bonding in liquids.

Repository Citation

Weinhardt, L., Ertan, E., Iannuzzi, M., Weigand, M., Fuchs, O., Bär, M., Blum, M., Denlinger, J. D., Yang, W., Umbach, E., Odelius, M., Heske, C. (2015). Probing Hydrogen Bonding Orbitals: Resonant Inelastic Soft X-ray Scattering of Aqueous NH3. Physical Chemistry Chemical Physics, 17(40), 27145-27153.
http://dx.doi.org/10.1039/c5cp04898b