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Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol / V. V. da Cruz [et al.] // J. Chem. Phys. - 2019. - Vol. 150, Is. 23. - Ст. 234301, DOI 10.1063/1.5092174. - Cited References: 80. - We acknowledge Emelie Ertan for sharing insights into performing the RASPT2 calculations. This work was supported by the Swedish Research Council (Nos. VR 2015-04510, 2015-03781, 2015-03956, and 2016-03619), the Knut and Alice Wallenberg Foundation (Grant No. KAW-2013.0020), Carl Tryggers Foundation, and within the State Contract of the Ministry of Education and Science of the Russian Federation for Siberian Federal University for Scientific Research in 2017-2019 (Project No. 3.2662.2017). V.V.C. and R.C.C. acknowledge the Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (No. CNPq 234625/2014-7). A.F. acknowledges support by the European Research Council Advanced Grants 2014 Advanced Investigator Grant No. 669531 EDAX under the Horizon 2020 European Union Framework Program for Research and Innovation. M.O. acknowledges support from the Helmholtz Virtual Institute VI419 "Dynamic Pathways in Multidimensional Landscapes." Numerical simulations were performed on the resources provided by the Swedish National Infrastructure for Computing (SNIC 2018/3-104, 023/07-18). The experimental RIXS data were obtained at the ADRESS beamline of the Swiss Light Source at the Paul Scherrer Institut. . - ISSN 0021-9606. - ISSN 1089-7690

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
MANY-BODY THEORY
VIBRATIONAL STRUCTURE
LIQUID METHANOL
Аннотация: 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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Держатели документа:
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.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Uppsala Univ, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden.
Univ Turku, Dept Phys & Astron, FI-20014 Turun, Finland
Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany.
Paul Scherrer Inst, Photon Sci Div, CH-5232 Villigen, Switzerland.
Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden.

Доп.точки доступа:
da Cruz, V. V.; Ignatova, N.; Игнатова Н. Ю.; Couto, R. C.; Fedotov, D. A.; Rehn, D. R.; Savchenko, V.; Савченко В.; Norman, P.; Agren, H.; Polyutov, S. P.; Полютов, Сергей Петрович; Niskanen, J.; Eckert, S.; Jay, R. M.; Fondell, M.; Schmitt, T.; Pietzsch, A.; Fohlisch, A.; Gel'mukhanov, F.; Гельмуханов, Фарис Хафизович; Odelius, M.; Kimberg, V.; Кимберг, Виктор Валерьевич; Swedish Research Council [VR 2015-04510, 2015-03781, 2015-03956, 2016-03619]; Knut and Alice Wallenberg Foundation [KAW-2013.0020]; Carl Tryggers Foundation; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico [CNPq 234625/2014-7]; European Research Council under the European Union [669531 EDAX]; Helmholtz Virtual Institute "Dynamic Pathways in Multidimensional Landscapes" [VI419]; Swedish National Infrastructure for Computing [SNIC 2018/3-104, 023/07-18]; Ministry of Education and Science of the Russian Federation [3.2662.2017]
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Synthesis of Ni nanoclusters supported on diamond by plasma technique and their electrochemical properties / N. S. Nikolaev, V. G. Isakova, N. G. Vnukova [et al.] // Diam. Relat. Mater. - 2024. - Vol. 142. - Ст. 110844, DOI 10.1016/j.diamond.2024.110844. - Cited References: 35 . - ISSN 0925-9635. - ISSN 1879-0062
Кл.слова (ненормированные):
High pressure – high temperature (HTHP) diamond -- Nickel plasma -- Cyclic voltammetric -- Electrocatalytic activity -- Methanol -- Paracetamol
Аннотация: In this study, particles of synthetic undoped diamond (DN) obtained via the high pressure – high temperature method were coated with a nickel shell using metallic nickel plasma in a two-jet plasma generator with gas vortex and magnetic flux stabilization. Through the use of scanning electron microscopy, transmission electron microscopy, and X-ray photoelectron spectroscopy, we observed the formation of a nickel diamond composite with a core-shell structure, where DN serves as the core and Ni nanoclusters form the shell (DN@Ni). The results of voltammetric analysis indicated that DN@Ni, when deposited on a graphite electrode, exhibited significant electrocatalytic activity in the oxidation of methanol and paracetamol in an alkaline electrolyte.

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Держатели документа:
Kirensky Institute of Physics, FSBSI "Federal Research Center "Krasnoyarsk Science Center SB RAS", Akademgorodok 50/38, Krasnoyarsk 660036, Russia
Institute of Engineering Physics and Radio Electronics, Siberian Federal University, Academician Kirensky str., 28, Krasnoyarsk 660074, Russia
Institute of Chemistry and Chemical Technology of the Siberian Branch of the Russian Academy of Sciences, FSBSI "Federal Research Center "Krasnoyarsk Science Center SB RAS", Akademgorodok 50/24, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Nikolaev, N. S.; Николаев, Никита Сергеевич; Isakova, V. G.; Исакова, Виктория Гавриловна; Vnukova, N. G.; Внукова, Наталья Григорьевна; Elesina, V. I.; Елесина, Виктория Игоревна; Glushenko, G. A.; Глущенко, Гарий Анатольевич; Tomashevich, Y. V.; Томашевич, Евгений Владимирович; Churilov, G. N.; Чурилов, Григорий Николаевич
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