Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scatteringHelmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany.;Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany..
Uppsala Univ, Dept Phys & Astron, POB 516, SE-75120 Uppsala, Sweden..
Uppsala Univ, Dept Phys & Astron, POB 516, SE-75120 Uppsala, Sweden.;Uppsala Univ, Dept Med Chem, POB 574, S-75123 Uppsala, Sweden..
Uppsala Univ, Dept Phys & Astron, POB 516, SE-75120 Uppsala, Sweden..
Lund Univ, MAX Lab 4, POB 118, SE-22100 Lund, Sweden..
Uppsala Univ, Dept Phys & Astron, POB 516, SE-75120 Uppsala, Sweden..
Paul Scherrer Inst, Swiss Light Source, Photon Sci Div, CH-5232 Villigen, Switzerland..
Paul Scherrer Inst, Swiss Light Source, Photon Sci Div, CH-5232 Villigen, Switzerland..
Paul Scherrer Inst, Swiss Light Source, Photon Sci Div, CH-5232 Villigen, Switzerland..
Siberian Fed Univ, Int Res Ctr Spect & Quantum Chem IRC SQC, Krasnoyarsk 660041, Russia.;RAS, Kirensky Inst Phys, SB, Fed Res Ctr KSC, Krasnoyarsk 660036, Russia..
Siberian Fed Univ, Int Res Ctr Spect & Quantum Chem IRC SQC, Krasnoyarsk 660041, Russia.;RAS, Kirensky Inst Phys, SB, Fed Res Ctr KSC, Krasnoyarsk 660036, Russia..
Stockholm Univ, Dept Phys, AlbaNova Univ Ctr, S-10691 Stockholm, Sweden..
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2021 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 154, no 21, article id 214304Article in journal (Refereed) Published
Abstract [en]
A theoretical and experimental study of the gas phase and liquid acetic acid based on resonant inelastic x-ray scattering (RIXS) spectroscopy is presented. We combine and compare different levels of theory for an isolated molecule for a comprehensive analysis, including electronic and vibrational degrees of freedom. The excitation energy scan over the oxygen K-edge absorption reveals nuclear dynamic effects in the core-excited and final electronic states. The theoretical simulations for the monomer and two different forms of the dimer are compared against high-resolution experimental data for pure liquid acetic acid. We show that the theoretical model based on a dimer describes the hydrogen bond formation in the liquid phase well and that this bond formation sufficiently alters the RIXS spectra, allowing us to trace these effects directly from the experiment. Multimode vibrational dynamics is accounted for in our simulations by using a hybrid time-dependent stationary approach for the quantum nuclear wave packet simulations, showing the important role it plays in RIXS.
Place, publisher, year, edition, pages
AIP Publishing , 2021. Vol. 154, no 21, article id 214304
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:kth:diva-300870DOI: 10.1063/5.0049966ISI: 000686561400001PubMedID: 34240997Scopus ID: 2-s2.0-85107779737OAI: oai:DiVA.org:kth-300870DiVA, id: diva2:1590509
Note
QC 20210902
2021-09-022021-09-022022-06-25Bibliographically approved