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Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol
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Antal upphovsmän: 192019 (Engelska)Ingår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 150, nr 23, artikel-id 234301Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

We report on a combined theoretical and experimental study of core-excitation spectra of gas and liquid phase methanol as obtained with the use of X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS). The electronic transitions are studied with computational methods that include strict and extended second-order algebraic diagrammatic construction [ADC(2) and ADC(2)-x], restricted active space second-order perturbation theory, and time-dependent density functional theory-providing a complete assignment of the near oxygen K-edge XAS. We show that multimode nuclear dynamics is of crucial importance for explaining the available experimental XAS and RIXS spectra. The multimode nuclear motion was considered in a recently developed mixed representation where dissociative states and highly excited vibrational modes are accurately treated with a time-dependent wave packet technique, while the remaining active vibrational modes are described using Franck-Condon amplitudes. Particular attention is paid to the polarization dependence of RIXS and the effects of the isotopic substitution on the RIXS profile in the case of dissociative core-excited states. Our approach predicts the splitting of the 2a RIXS peak to be due to an interplay between molecular and pseudo-atomic features arising in the course of transitions between dissociative core- and valence-excited states. The dynamical nature of the splitting of the 2a peak in RIXS of liquid methanol near pre-edge core excitation is shown. The theoretical results are in good agreement with our liquid phase measurements and gas phase experimental data available from the literature.

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2019. Vol. 150, nr 23, artikel-id 234301
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Kemi Fysik
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URN: urn:nbn:se:su:diva-171105DOI: 10.1063/1.5092174ISI: 000472600300006PubMedID: 31228920OAI: oai:DiVA.org:su-171105DiVA, id: diva2:1342886
Tillgänglig från: 2019-08-14 Skapad: 2019-08-14 Senast uppdaterad: 2019-12-17Bibliografiskt granskad

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da Cruz, Vinícius VazFöhlisch, AlexanderOdelius, Michael
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