/ V. Savchenko, V. Ekholm, I. E. Brumboiu [et al.]> // J. Chem. Phys. - 2021. -
Vol. 154,
Is. 21. - Ст. 214304,
DOI 10.1063/5.0049966. - Cited References: 64. - This work was supported by the Swedish Research Council (Grant Nos. 2019-03470, 2018-4343, and 2017-06419) and the Russian Science Foundation (Project No. 16-12-10109). M.O. acknowledges financial support from the Carl Tryggers Foundation (Grant CTS18:285) and the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 860553. F.G. acknowledges the support from the Helmholtz Virtual Institute VI419 “Dynamic Pathways in Multidimensional Landscapes.” The research work of V.S. was partially funded by a Swedish Institute scholarship. The synchrotron experiments were performed at the ADRESS beamline of the Swiss Light Source at the Paul Scherrr Institut (PSI). The work at PSI was supported by the Swiss National Science Foundation through the NCCR MARVEL and the Sinergia project “Mott Physics Beyond the Heisenberg (MPBH) model” (SNSF Research Grant Nos. CRSII2:141962 and CRSII2:1607651). The research leading to these results received funding from the European Community’s Seventh Framework Programme (No. FP7/2007–2013) under Grant Agreement No. 290605 (COFUND: PSIFELLOW). The calculations were enabled by resources provided by the Swedish National Infrastructure for Computing (SNIC) partially funded by the Swedish Research Council through Grant Agreement No. 2018-05973
. - ISSN 0021-9606
Аннотация: 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.
Смотреть статью,
Scopus,
WOS,
Для получение полного текста обратитесь в библиотеку
Держатели документа: Department of Theoretical Chemistry and Biology, Kth Royal Institute of Technology, Stockholm, SE-106 91, Sweden
International Research Center of Spectroscopy and Quantum Chemistry-IRC Sqc, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Kirensky Institute of Physics, Federal Research Center Ksc Sb Ras, Krasnoyarsk, 660036, Russian Federation
Department of Physics and Astronomy, Uppsala University, P.O. Box 516, Uppsala, SE-751 20, Sweden
Max Iv Laboratory, Lund University, P.O. Box 118, Lund, SE-221 00, Sweden
Department of Chemistry, Pohang University of Science and Technology (POSTECH), Pohang, 37673, South Korea
Institute for Methods and Instrumentation in Synchrotron Radiation Research PS-ISRR, Helmholtz-Zentrum Berlin fur Materialien und Energie, Albert-Einstein-Strasse 15, Berlin, 12489, Germany
Institut fur Physik und Astronomie, Universitat Potsdam, Karl-Liebknecht-Strasse 24-25, Potsdam, 14476, Germany
Department of Medicinal Chemistry, Uppsala University, P.O. Box 574, Uppsala, 75123, Sweden
Swiss Light Source, Photon Science Division, Paul Scherrer Institut, Villigen PSI, CH-5232, Switzerland
Department of Physics, Stockholm University, AlbaNova University Center, Stockholm, 10691, Sweden
Доп.точки доступа: Savchenko, V.; Савченко, Виктория; Ekholm, V.; Brumboiu, I. E.; Norman, P.; Pietzsch, A.; Fohlisch, A.; Rubensson, J. -E.; Grasjo, J.; Bjorneholm, O.; Sathe, C.; Dong, M.; Schmitt, T.; McNally, D.; Lu, X.; Krasnov, P. O.; Краснов, Павел Олегович; Polyutov, S. P.; Полютов, Сергей Петрович; Gel'mukhanov, F.; Гельмуханов, Фарис Хафизович; Odelius, M.; Kimberg, V.; Кимберг, Виктор Валерьевич