TY  - GEN
A1  - Couto, Rafael C.
A1  - Cruz, Vinicius V.
A1  - Ertan, Emelie
A1  - Eckert, Sebastian
A1  - Fondell, Mattis
A1  - Dantz, Marcus
A1  - Kennedy, Brian
A1  - Schmitt, Thorsten
A1  - Pietzsch, Annette
A1  - Guimarães, Freddy F.
A1  - Ågren, Hans
A1  - Gel’mukhanov, Faris
A1  - Odelius, Michael
A1  - Kimberg, Victor
A1  - Föhlisch, Alexander
T1  - Selective gating to vibrational modes through resonant X-ray scattering
T2  - Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe
N2  - The dynamics of fragmentation and vibration of molecular systems with a large number of coupled degrees of freedom are key aspects for understanding chemical reactivity and properties. Here we present a resonant inelastic X-ray scattering (RIXS) study to show how it is possible to break down such a complex multidimensional problem into elementary components. Local multimode nuclear wave packets created by X-ray excitation to different core-excited potential energy surfaces (PESs) will act as spatial gates to selectively probe the particular ground-state vibrational modes and, hence, the PES along these modes. We demonstrate this principle by combining ultra-high resolution RIXS measurements for gas-phase water with state-of-the-art simulations.
T3  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 1124 
KW  - potential-energy surface
KW  - raman-scattering
KW  - water-vapor
KW  - spectroscopy
KW  - chemistry
KW  - molecule
KW  - spectrum
KW  - CM(-1)
KW  - states
KW  - NM
Y1  - 2021
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-436926
SN  - 1866-8372
IS  - 1124
ER  - 
TY  - GEN
A1  - Vaz da Cruz, Vinicius
A1  - Ertan, Emelie
A1  - Couto, Rafael C.
A1  - Eckert, Sebastian
A1  - Fondell, Mattis
A1  - Dantz, Marcus
A1  - Kennedy, Brian
A1  - Schmitt, Thorsten
A1  - Pietzsch, Annette
A1  - Guimarães, Freddy  F.
A1  - Ågren, Hans
A1  - Gel'mukhanov, Faris
A1  - Odelius, Michael
A1  - Föhlisch, Alexander
A1  - Kimberg, Victor
T1  - A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering
T2  - Postprints der Universität Potsdam Mathematisch-Naturwissenschaftliche Reihe
N2  - In this combined theoretical and experimental study we report a full analysis of the resonant inelastic X-ray scattering (RIXS) spectra of H2O, D2O and HDO. We demonstrate that electronically-elastic RIXS has an inherent capability to map the potential energy surface and to perform vibrational analysis of the electronic ground state in multimode systems. We show that the control and selection of vibrational excitation can be performed by tuning the X-ray frequency across core-excited molecular bands and that this is clearly reflected in the RIXS spectra. Using high level ab initio electronic structure and quantum nuclear wave packet calculations together with high resolution RIXS measurements, we discuss in detail the mode coupling, mode localization and anharmonicity in the studied systems.
T3  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 781 
KW  - raman-scattering
KW  - vibrational structure
KW  - fast dissociation
KW  - auger spectrum
KW  - liquid water
KW  - spectroscopy
KW  - emission
KW  - collapse
KW  - states
KW  - vapor
Y1  - 2019
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-436901
SN  - 1866-8372
IS  - 781
SP  - 19573
EP  - 19589
ER  -