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Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol
KTH Royal Inst Technol, Dept Theoret Chem & Biol, S-10691 Stockholm, Sweden;Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany.
KTH Royal Inst Technol, Dept Theoret Chem & Biol, S-10691 Stockholm, Sweden;Siberian Fed Univ, Krasnoyarsk 660041, Russia;Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
KTH Royal Inst Technol, Dept Theoret Chem & Biol, S-10691 Stockholm, Sweden.
KTH Royal Inst Technol, Dept Theoret Chem & Biol, S-10691 Stockholm, Sweden;Siberian Fed Univ, Krasnoyarsk 660041, Russia.
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2019 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 150, no 23, article id 234301Article in journal (Refereed) 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. (C) 2019 Author(s).

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2019. Vol. 150, no 23, article id 234301
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Theoretical Chemistry Physical Chemistry Atom and Molecular Physics and Optics
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URN: urn:nbn:se:uu:diva-390678DOI: 10.1063/1.5092174ISI: 000472600300006PubMedID: 31228920OAI: oai:DiVA.org:uu-390678DiVA, id: diva2:1343080
Funder
Swedish Research Council, VR 2015-04510Swedish Research Council, 2015-03781Swedish Research Council, 2015-03956Swedish Research Council, 2016-03619Knut and Alice Wallenberg Foundation, KAW-2013.0020EU, European Research Council, 669531 EDAXKnut and Alice Wallenberg Foundation, KAW-2013.0020Swedish National Infrastructure for Computing (SNIC), SNIC 2018/3-104;023/07-18Available from: 2019-08-15 Created: 2019-08-15 Last updated: 2019-08-15Bibliographically approved

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