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Probing hydrogen bonding orbitals: resonant inelastic soft X-ray scattering of aqueous NH3


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 (PCCP), 17(40):27145-27153.

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.

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.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2015
Deposited On:21 Dec 2015 14:05
Last Modified:05 Apr 2016 19:31
Publisher:RSC Publishing
ISSN:1463-9076
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1039/c5cp04898b
PubMed ID:26417728

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