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Issue 40, 2015
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Probing hydrogen bonding orbitals: resonant inelastic soft X-ray scattering of aqueous NH3

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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.

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

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Publication details

The article was received on 17 Aug 2015, accepted on 17 Sep 2015 and first published on 18 Sep 2015


Article type: Paper
DOI: 10.1039/C5CP04898B
Citation: Phys. Chem. Chem. Phys., 2015,17, 27145-27153
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    Probing hydrogen bonding orbitals: resonant inelastic soft X-ray scattering of aqueous NH3

    L. Weinhardt, E. Ertan, M. Iannuzzi, M. Weigand, O. Fuchs, M. Bär, M. Blum, J. D. Denlinger, W. Yang, E. Umbach, M. Odelius and C. Heske, Phys. Chem. Chem. Phys., 2015, 17, 27145
    DOI: 10.1039/C5CP04898B

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