Resonant elastic X-ray scattering in H2O, D2O and HDO with vibrational resolution: mode filtering, mode localization, and potential energy surface mapping
(English)Manuscript (preprint) (Other academic)
Using gas-phase water as demonstration case we show in this combined experimental and theoretical study that there is an inherent capability of resonant elastic X-rays cattering (REXS) spectroscopy to map the potential energy surface and vibrational modes of the ground state and that such mapping is complementarity different for X-ray scattering through different resonant core-excited states. REXS can thus be used as a filter for separate excitation of particular vibrational motions in the ground state, making possible a unique and better mapping of the potential energy for each normal mode. We show that the use of frequency detuning and isotope substitution can act as additional tools to fine tune information about the ground state, in both cases by altering the wave packet dynamics in the core-excited state. Several details about mode coupling, mode localization, anharmonicity and energy positioning of high vibrational quanta could be revealed. Some ramifications of the findings with respect to general molecules and comparison to other spectroscopic techniques are briefly mentioned.
Atom and Molecular Physics and Optics
Research subject Theoretical Chemistry and Biology
IdentifiersURN: urn:nbn:se:kth:diva-187012OAI: oai:DiVA.org:kth-187012DiVA: diva2:928542
FunderKnut and Alice Wallenberg Foundation, KAW-2013.0020
QC 201605162016-05-162016-05-162016-05-16Bibliographically approved