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    Luminescent studies of flexible [DUT-8 (Zn)] metal-organic frameworks / N. V. Slyusarenko, A. S. Krylov, M. V. Timofeeva [et al.] // Proc. SPIE. - 2023. - Vol. 12920: XVI International Conference on Pulsed Lasers and Laser Applications (10-15 September 2023, Tomsk, Russian Federation). - Ст. 1292014, DOI 10.1117/12.3005774. - Cited References: 10. - The reported study was funded by RFBR and DFG, project 21-52-12018
   Перевод заглавия: Изучение люминесценции гибкого DUT-8 (Zn) металлоорганического каркасного соединения
Кл.слова (ненормированные):
Förster resonance energy transfer -- FRET -- DUT-8 (Zn) -- metal-organic frameworks -- dye -- energy transfer -- efficiency -- steady-state luminescence -- time-resolved luminescence
Аннотация: An approach to the study of the porous structure of metal-organic frameworks (MOF) using guest luminescent molecules with specially selected spectral characteristics as acceptors of electronic excitation energy was suggested. If such molecules are adsorbed in MOF pores with sizes comparable to the Förster radius, Förster resonance energy transfer (FRET) from photoexcited linkers occurs. In this case quenching of luminescence of the linker can serve as analytical signals indicating open pore structure of the MOF. The developed approach was demonstrated by the example of DUT-8(Zn) MOF and Coumarin 1 as guest molecules by time-resolved luminescence methods.

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Держатели документа:
Siberian Federal University, Svobodny Prospect 79, 660041, Krasnoyarsk, Russia
Kirensky Institute of Physics FRC KSC SB RAS, Academgorodok 50/38, 660036, Krasnoyarsk, Russia
ITMO University, School of Physics and Engineering, Kronverksky Prospekt 49, bldg. A, 197101, St. Petersburg, Russia

Доп.точки доступа:
Slyusarenko, N. V.; Krylov, A. S.; Крылов, Александр Сергеевич; Timofeeva, M. V.; Shipilovskikh, S. A.; Slyusareva, E. A.; International Conference on Pulsed Lasers and Laser Applications(16 ; 2023 : 10-15 Sept. ; Tomsk, Russian Federation)
}
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Ferrihydrite nanoparticles produced by Klebsiella oxytoca: Structure and properties dependence on the cultivation time / S. V. Stolyar, O. A. Bayukov, D. A. Balaev [et al.] // Adv. Powder Technol. - 2022. - Vol. 33, Is. 8. - Ст. 103692, DOI 10.1016/j.apt.2022.103692. - Cited References: 59. - This work was supported by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund to the research projects No. 20-416-242907 . - ISSN 0921-8831
Кл.слова (ненормированные):
Ferrihydrite nanoparticles -- Structure -- Microbial synthesis -- Mössbauer spectroscopy -- Small-angle X-ray scattering
Аннотация: Ferrihydrite nanoparticles were synthesized using Klebsiella oxytoca microorganisms under various cultivation conditions. The cultivation of bacteria was carried out under various lighting conditions, and the duration of cultivation varied from 3 to 56 days. Biogenic ferrihydrite nanoparticles were studied by Mössbauer spectroscopy, magnetometry, and small-angle X-ray scattering. The process of formation of ferrihydrite nanoparticles and the states arising during the cultivation of microorganisms have been investigated. The results of Mössbauer spectroscopy showed that, depending on the time of cultivation, three different states of ferrihydrite can be realized. States differ both in the ratio of defective and non-defective positions, and the size of the particle. Experimental results indicate that ferrihydrite nanoparticles are a system of variable composition and pass through several structural (or morphological) states during the cultivation of microorganisms. A model of the structure of ferrihydrite nanoparticles is proposed, which consists in the presence of an antiferromagnetic dense core with a high Néel temperature and a friable shell with a significantly lower temperature of magnetic ordering.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Russian Federation
Krasnoyarsk Scientific Center, Federal Research Center KSC SB RAS Krasnoyarsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation
Joint Institute for Nuclear Research, Dubna, Russian Federation

Доп.точки доступа:
Stolyar, S. V.; Столяр, Сергей Викторович; Bayukov, O. A.; Баюков, Олег Артемьевич; Balaev, D. A.; Балаев, Дмитрий Александрович; Ladygina, V. P.; Yaroslavtsev, R. N.; Ярославцев, Роман Николаевич; Knyazev, Yu. V.; Князев, Юрий Владимирович; Balasoiu, M.; Kolenchukova, O. A.; Iskhakov, R. S.; Исхаков, Рауф Садыкович
}
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Unusual shift in the visible absorption spectrum of an active ctenophore photoprotein elucidated by time-dependent density functional theory / F. N. Tomilin, A. V. Rogova, L. P. Burakova [et al.] // Photochem. Photobiol. Sci. - 2021. - Vol. 20, Is. 4. - P. 559-570, DOI 10.1007/s43630-021-00039-5. - Cited References: 61. - The ab initio quantum chemical calculations were funded by RFBR and NSFC as the research project No. 19-54-53004 and RFBR research project No. 20-04-00085. The development of structural atomistic model of berovin without calcium ions generated by the I-TASSER server was funded by project 0721-2020-0033 of the Russian Ministry of Science and Education . - ISSN 1474-905X. - ISSN 1474-9092

РУБ Biochemistry & Molecular Biology + Biophysics + Chemistry, Physical

Аннотация: Active hydromedusan and ctenophore Ca2+-regulated photoproteins form complexes consisting of apoprotein and strongly non-covalently bound 2-hydroperoxycoelenterazine (an oxygenated intermediate of coelenterazine). Whereas the absorption maximum of hydromedusan photoproteins is at 460–470 nm, ctenophore photoproteins absorb at 437 nm. Finding out a physical reason for this blue shift is the main objective of this work, and, to achieve it, the whole structure of the protein–substrate complex was optimized using a linear scaling quantum–mechanical method. Electronic excitations pertinent to the spectra of the 2-hydroperoxy adduct of coelenterazine were simulated with time-dependent density functional theory. The dihedral angle of 60° of the 6-(p-hydroxy)-phenyl group relative to the imidazopyrazinone core of 2-hydroperoxycoelenterazine molecule was found to be the key factor determining the absorption of ctenophore photoproteins at 437 nm. The residues relevant to binding of the substrate and its adopting the particular rotation were also identified.

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Держатели документа:
Fed Res Ctr Krasnoyarsk Sci Ctr SB RAS, Kirensky Inst Phys SB RAS, Akademgorodok 50-38, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Svobodny 79 Pr, Krasnoyarsk 660041, Russia.
Natl Res Tomsk State Univ, Lenin Ave 36, Tomsk 634050, Russia.
Fed Res Ctr Krasnoyarsk Sci Ctr SB RAS, Photobiol Lab, Inst Biophys SB RAS, Akademgorodok 50-50, Krasnoyarsk 660036, Russia.
Kyungpook Natl Univ, 80 Daehakro, Daegu 41566, South Korea.
Natl Inst Adv Ind Sci & Technol, Res Ctr Computat Design Adv Funct Mat CD FMat, Cent 2,Umezono 1-1-1, Tsukuba, Ibaraki 3058568, Japan.

Доп.точки доступа:
Tomilin, F. N.; Томилин, Феликс Николаевич; Rogova, A. V.; Burakova, L. P.; Tchaikovskaya, O. N.; Avramov, P. V.; Fedorov, D. G.; Vysotski, E. S.; RFBRRussian Foundation for Basic Research (RFBR) [20-04-00085]; NSFCNational Natural Science Foundation of China (NSFC) [19-54-53004]; Russian Ministry of Science and EducationMinistry of Education and Science, Russian Federation [0721-2020-0033]
}
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Charge transfer plasmons in the arrays of nanoparticles connected by conductive linkers / A. S. Fedorov, M. A. Visotin, V. S. Gerasimov [et al.] // J. Chem. Phys. - 2021. - Vol. 154, Is. 8. - Ст. 012009, DOI 10.1063/5.0040128. - Cited References: 41. - This study was supported by the Russian Science Foundation, Project No. 18-13-00363 . - ISSN 0021-9606
Кл.слова (ненормированные):
Analytical expressions -- Carrier scattering -- Charge displacement -- External electromagnetic field -- Finite difference time domain simulations -- Metallic nanoparticles -- Numerical solution -- Plasmon oscillations
Аннотация: Charge transfer plasmons (CTPs) that occur in different topology and dimensionality arrays of metallic nanoparticles (NPs) linked by narrow molecular bridges are studied. The occurrence of CTPs in such arrays is related to the ballistic motion of electrons in thin linkers with the conductivity that is purely imaginary, in contrast to the case of conventional CTPs, where metallic NPs are linked by thick bridges with the real optical conductivity caused by carrier scattering. An original hybrid model for describing the CTPs with such linkers has been further developed. For different NP arrays, either a general analytical expression or a numerical solution has been obtained for the CTP frequencies. It has been shown that the CTP frequencies lie in the IR spectral range and depend on both the linker conductivity and the system geometry. It is found that the electron currents of plasmon oscillations correspond to minor charge displacements of only few electrons. It has been established that the interaction of the CTPs with an external electromagnetic field strongly depends on the symmetry of the electron currents in the linkers, which, in turn, are fully governed by the symmetry of the investigated system. The extended model and the analytical expressions for the CTPs frequencies have been compared with the conventional finite difference time domain simulations. It is argued that applications of this novel type of plasmon may have wide ramifications in the area of chemical sensing.

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Держатели документа:
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
National Research Tomsk State University, Tomsk, 634050, Russian Federation
Institute of Computational Modelling, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Federal Siberian Research Clinical Centre, FMBA of Russia, Krasnoyarsk, 660037, Russian Federation
Kyungpook National University, Daegu, 41566, South Korea

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Visotin, M. A.; Высотин, Максим Александрович; Gerasimov, V. S.; Polyutov, S. P.; Avramov, P. A.
}
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Quantum chemical study of the spectral characteristics of fluorescein dyes bound to chitosan / A. V. Rogova, M. A. Gerasimova, F. N. Tomilin, E. A. Slyusareva // Proc. SPIE : SPIE, 2021. - Vol. 12086: 15th International Conference on Pulsed Lasers and Laser Applications (12 - 17 September 2021, Tomsk, Russia) Conference code: 176103. - Ст. 120861V, DOI 10.1117/12.2613980. - Cited References: 17. - This study was supported by the Russian Foundation for Basic Research, project no. 19-02-00450-а and by the Ministry of Science and High Education of Russian Federation, project no. FSRZ-2020-0008
Кл.слова (ненормированные):
chitosan -- density functional theory -- eosin Y -- erythrosin B -- fluorescein -- polarizable continuum model -- time-dependent procedure
Аннотация: Recently, there has been an increased interest in natural polysaccharides, in particular, chitosan, which are widely used in medicine and industry. Chitosan labeled with fluorescein dyes acquires additional optical properties that can be used in sensing and delivery systems. Mechanism of binding of a polymer to a label largely determines the field of its possible applications. The quantum chemical calculation using the B3LYP/aug-cc-pVDZ theory level has been made in order to contribute to the understanding of intermolecular interactions. The geometry of fluorescein, eosin Y, and erythrosin B in the dianionic, monoanionic, and neutral quinoid forms interacting with chitosan has been optimized and the absorption spectra have been calculated using the time-dependent density functional theory taking into account the solvent. The comparison of the calculated absorption spectra with the experimental data has shown a major role of the electrostatic mechanism in binding of anionic dyes to the protonated chitosan groups.

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Держатели документа:
Siberian Federal University, Svobodny 79, Krasnoyarsk, 660041, Russian Federation
Kirensky Institute of Physics, KSC SB RAS, Akademgorodok 50/38, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Rogova, A. V.; Gerasimova, M. A.; Tomilin, F. N.; Томилин, Феликс Николаевич; Slyusareva, E. A.; International Conference on Pulsed Lasers and Laser Applications(15 ; 2021 ; Sept. ; Tomsk, Russia)
}
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Dynamics of resonant x-ray and Auger scattering / F. Gel'mukhanov, M. Odelius, S. P. Polyutov [et al.] // Rev. Mod. Phys. - 2021. - Vol. 93, Is. 3. - Ст. 035001, DOI 10.1103/RevModPhys.93.035001. - Cited References: 467. - The reported study was funded by the Russian Foundation for Basic Research (RFBR) (Project No. 19-29-12015) and partly supported by the Ministry of Science and Higher Education of the Russian Federation (Project No. FSRZ-2020-0008). M. O. acknowledges funding from the European Union’s Horizon 2020 research and innovation program under Marie Skłodowska-Curie Grant Agreement No. 860553, the Carl Tryggers Foundation (Contract No. CTS18:285), and the Swedish Energy Agency (Contract No. 2017-006797). Funding is acknowledged from the European Research Council through ERC-ADG-2014 (Advanced Investigator Grant No. 669531 EDAX) at the University of Potsdam within the Horizon 2020 EU Framework Programme for Research and Innovation. Support from the Helmholtz Association, in particular, the Helmholtz Virtual Institute 419 “Dynamic Pathways in Multidimensional Landscapes” and the Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, is acknowledged. Support from the Swedish Research Council (Grants No. 2019-03470 and No. 2015-03781) is also acknowledged . - ISSN 0034-6861
Кл.слова (ненормированные):
Augers -- Electrons -- Free electron lasers -- Light absorption -- Neutron scattering -- X ray scattering -- X rays -- Electron-nuclear dynamics -- Experimental techniques -- Resonant inelastic x-ray scattering -- Resonant scattering -- Structural aspects -- Time resolved studies -- Vibrational infrared -- X-ray free electron lasers
Аннотация: An overview of both experimental and theoretical results in the field of resonant scattering of tunable soft and hard x-ray radiation is presented, with a main focus on the closely related processes of resonant inelastic x-ray scattering (RIXS) and resonant Auger scattering (RAS). The review starts with an overview of fundamental dynamical aspects of RIXS illustrated for different systems. A detailed analysis of case studies with increasing complexity, considering both gas-phase and condensed matter (liquids and solids) applications, is given. In the review, the most important achievements in investigations of coupled electron-nuclear dynamics and structural aspects in studies of liquids and solids over the last two decades are outlined. To give a perspective on the insights from RIXS and RAS, the x-ray results are discussed against the background of complementary experimental techniques like vibrational infrared absorption and Raman spectroscopy, as well as small-angle x-ray and neutron scattering. Finally, recent achievements in time-resolved studies based on x-ray free-electron lasers are described.

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Department of Theoretical Chemistry and Biology, KTH Royal Institute of Technology, Stockholm, 10691, Sweden
Institute for Methods and Instrumentation in Synchrotron Radiation Research, Helmholtz-Zentrum Berlin fur Materialien und Energie, Albert-Einstein-Strasse 15, Berlin, 12489, Germany
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, AlbaNova University Center, Stockholm University, Stockholm, SE-106 91, Sweden
Institute of Physics and Astronomy, University of Potsdam, Karl-Liebknecht-Strasse 24-25, Potsdam, 14476, Germany

Доп.точки доступа:
Gel'mukhanov, F.; Гельмуханов, Фарис Хафизович; Odelius, M.; Polyutov, S. P.; Полютов, Сергей Петрович; Fohlisch, A.; Kimberg, V.; Кимберг, Виктор Валерьевич
}
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Aplesnin, S. S.
Magnetic capacitance in variable-valence manganese sulfides / S. S. Aplesnin, A. M. Kharkov, G. Y. Filipson // Phys. Status Solidi B. - 2020. - Vol. 257, Is. 5. - Ст. 1900637, DOI 10.1002/pssb.201900637. - Cited References: 12. - This study was supported by the Russian Foundation for Basic Research No. 18-32-00079 mol_a. The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science No. 18-42-240001 r_a . - ISSN 0370-1972
Кл.слова (ненормированные):
Debye model -- infrared spectroscopy -- magnetocapacitance -- permittivity -- relaxation time
Аннотация: The permittivity of TmxMn1–xS (0 < x < 0.15) solid solutions is measured in the frequency range of 102–106 Hz at temperatures of 300–500 K in magnetic fields of up to 12 kOe. The migration and relaxation conductivity contributions to the electric polarization are established. The relaxation time and activation energy are calculated using the Debye model. A decrease in the capacitance and relaxation time in a magnetic field is observed. The electron polarization relaxation channel provided by recombination of the electron–hole pairs is found using the infrared spectroscopy investigations.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok 50 bld. 38, Krasnoyarsk, 660036, Russian Federation
Institute of Space Technology, Reshetnev Siberian State University of Science and Technology, Krasnoyarskiy rabochiy Ave., 31, Krasnoyarsk, 660037, Russian Federation

Доп.точки доступа:
Kharkov, A. M.; Filipson, G. Y.; Аплеснин, Сергей Степанович
}
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X-ray transient absorption spectroscopy by an ultrashort x-ray-laser pulse in a continuous-wave IR field / X. Shi, Y. Wu, J. G. Wang [et al.] // Phys. Rev. A. - 2020. - Vol. 101, Is. 2. - Ст. 023401, DOI 10.1103/PhysRevA.101.023401. - Cited References: 56. - Grants from the National Basic Research Program of China (Grant No. 2017YFA0403200), National Natural Science Foundation of China (Grants No. 11604197, No. 11934004, and No. 11974230), the Science Challenge Program of China (Grants No. TZ2018005 and No. TZ2016005), and the Organization Department of CCCPC are acknowledged. V.K. acknowledges financial support from Swedish Research Council 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) . - ISSN 2469-9926. - ISSN 2469-9934

РУБ Optics + Physics, Atomic, Molecular & Chemical
Рубрики:
MOLECULAR NITROGEN
   TIME
   DYNAMICS
   PHASE
   SPECTRA
   DECAY
Аннотация: X-ray transient absorption spectra (XTAS) of molecules are theoretically investigated in a femtosecond x-ray pump and continuous-wave (cw) infrared (IR)-control scenario. The scheme is exemplified by a CO molecule resonantly pumped into carbon and oxygen core-excited 1s→π∗ states by a weak femtosecond x-ray pulse, while dynamic Stark shifts are induced by the cw IR-control radiation. As a result, significant shoulder structures appear in XTAS showing strong dependence on the phase of IR radiation relative to the envelope of the x-ray pulse. Due to a significant difference in the frequencies of the two pulses, the present XTAS scheme provides much clear interpretation of the dynamic Stark effects as compared to the attosecond UV transient absorption scenario. Within the suggested two-level model, where the total spectrum is decomposed as incoherent superposition of contributions from different vibrational excitations weighted by the Franck-Condon Factors, all spectral structures can be well identified and interpreted in a good agreement with the full-scale molecular simulations. Well-characterized XTAS in the proposed IR-control scheme can be applied for fine phase synchronization between IR and x-ray pulses, highly demanded in modern experiments on x-ray free-electron lasers.

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Держатели документа:
Shaanxi Normal Univ, Sch Phys & Informat Technol, Xian 710119, Peoples R China.
Inst Appl Phys & Computat Math, Beijing 100088, Peoples R China.
Peking Univ, Ctr Appl Phys & Technol, Beijing 100084, Peoples R China.
Royal Inst Technol, 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.

Доп.точки доступа:
Shi, Xin; Wu, Yong; Wang, Jian Guo; Kimberg, V.; Кимберг, Виктор Валерьевич; Zhang, Song Bin
}
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Collective resonances in hybrid photonic-plasmonic nanostructures / A. E. Ershov, R. G. Bikbaev, I. L. Rasskazov [et al.] // J. Phys.: Conf. Ser. - 2020. - Vol. 1461, Is. 1. - Ст. 012046DOI 10.1088/1742-6596/1461/1/012046. - Cited References: 11. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science (Grant No. 18-42-240013); A.E. thanks the grant of the President of Russian Federation (agreement 075-15-2019-676)
Кл.слова (ненормированные):
Hybrid systems -- Plasmonics -- Time domain analysis -- 1-D photonic crystal -- Defect layers -- Nanodisks -- Periodic arrays -- Plasmonic nanostructures -- Rayleigh anomalies -- Spectral position -- Theoretical modeling -- Finite difference time domain method
Аннотация: We present the theoretical model to predict the spectral position of Rayleigh anomalies emerged in hybrid system consisting of periodic array of plasmonic nanodisks embeded into the middle of defect layer of 1D photonic crystal (PhC). The spectral positions of these new emerged Rayleigh anomalies agree well with the results of exact simulations with Finite-Difference Time-Domain (FDTD) method.

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Держатели документа:
Institute of Computational Modeling SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Siberian State University of Science and Technology, Krasnoyarsk, 660014, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Institute of Optics, University of Rochester, Rochester, NY 14627, United States

Доп.точки доступа:
Ershov, A. E.; Bikbaev, R. G.; Бикбаев, Рашид Гельмединович; Rasskazov, I. L.; Gerasimov, V. S.; Timofeev, I. V.; Тимофеев, Иван Владимирович; Polyutov, S. P.; Karpov, S. V.; Карпов, Сергей Васильевич; International Conference on Metamaterials and Nanophotonics(4th ; 15 - 19 July 2019 ; St. Petersburg, Russian Federation)
}
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10.

Electron-rotation coupling in diatomics under strong-field excitation / Y. R. Liu, Y. Wu, J. G. Wang [et al.] // Phys. Rev. A. - 2020. - Vol. 102, Is. 3. - Ст. 033114, DOI 10.1103/PhysRevA.102.033114. - Cited References: 78. - S.B.Z. thanks H. D. Meyer for his helpful instructions of Wigner-DVR in MCTDH. Grants from the National Basic Research Program of China (2017YFA0403200), NSFC (No. 11604197, No. 11974230, and No. 11934004), the Science Challenge Program of China (TZ2018005 and TZ2016005) are acknowledged. V.K. acknowledges financial support from Swedish Research Council (VR) and the Ministry of Science and High Education of Russian Federation, Project No. FSRZ2020-0008. . - ISSN 2469-9926. - ISSN 2469-9934

РУБ Optics + Physics, Atomic, Molecular & Chemical
Рубрики:
REAL-TIME OBSERVATION
   DYNAMICS
   LASER
   ULTRAFAST
   MOLECULES
Аннотация: he photoexcitation and photodissociation of diatomic molecules by intense pulse lasers has been the subject of extensive investigations over the past decades. However, the usually employed theoretical framework neglects the coupling between the molecular rotational angular momentum (R) and the angular momentum of the electrons projected onto the molecular axis Ω=Λ+Σ, which results in the known Λ-doubling phenomenon in high-resolution electronic spectra of diatomic molecules. While neglecting this coupling is an excellent approximation in the weak-field or perturbative regime owing to the large mass difference between the rotating atoms and the electrons, the approximation breaks down for intense laser pulses because of the repeated Rabi cycling of the electronic transitions, which can have a significant effect on the rotational degrees of freedom of the molecule. By correcting the transition dipole matrix elements and introducing angular basis sets based on Wigner D functions, the conventional theoretical treatment is generalized to a universal description valid for both the weak- and strong-field regimes. The theoretical treatment developed here is applied to the ∣1Σ› to ∣1Π› transitions in diatomic systems. Our results reveal that, for field intensities resulting in about one Rabi cycling for extreme ultraviolet or x-ray transitions, the theoretical predictions by the conventional theoretical frame need to be corrected when considering observables such as the molecular alignment and the angular distribution of the photofragments.

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Держатели документа:
Shaanxi Normal Univ, Sch Phys & Informat Technol, Xian 710119, Peoples R China.
Inst Appl Phys & Computat Math, POB 8009, Beijing 100088, Peoples R China.
Peking Univ, Ctr Appl Phys & Technol, Beijing 100084, Peoples R China.
Heidelberg Univ, Phys Chem Inst, Theoret Chem, Neuenheimer Feld 229, D-69120 Heidelberg, Germany.
Royal Inst Technol, 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.

Доп.точки доступа:
Liu, Yan Rong; Wu, Yong; Wang, Jian Guo; Vendrell, Oriol; Kimberg, V.; Кимберг, Виктор Валерьевич; Zhang, Song Bin
}
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11.

Solvent effect in the theoretical absorption and emission spectra of fluorescein dyes / F. N. Tomilin, A. V. Rogova, E. V. Kaufman [et al.] // Proceedings of SPIE - The International Society for Optical Engineering. - 2019. - Vol. 11322: XIV International Conference on Pulsed Lasers and Laser Applications, AMPL 2019 (15-20 September 2019) Conference code: 156656. - Ст. 113220O, DOI 10.1117/12.2548739. - Cited References: 13. - This work was supported by the Russian Foundation for Basic Research, project 19-02-00450
Кл.слова (ненормированные):
fluorescein -- eosin Y -- erythrosin B -- dianion -- PCM -- time-dependent density functional theory
Аннотация: Fluorescein and its halogenated derivatives representing a family of homologous dyes with the gradual substitution of halogen atoms for hydrogen ones are widely used in biomedicine as fluorescent probes. This stimulates the intense experimental and theoretical studies of their fluorescent properties in aqueous solutions. However, the theoretical calculations are complicated by the necessity of taking into account the effect of a solvent (water) in the explicit form and the need for effective basic sets. This is especially important for the dyes that contain heavy atoms. In this study, the quantum-chemical investigations of the dianionic form of fluorescein and its Br- and I-substituted derivatives (eosin Y and erythrosin B) have been carried out using the time-dependent density functional theory (B3LYP functional) implemented in the GAMESS software suite. The effect of a solvent has been considered in the framework of the modified Thomas polarizable continuum model. The calculations have been made for vertical (absorption and emission) excitations in the adiabatic approximation and at the nonequilibrium solvation. The results obtained for the nonequilibrium solvation are in excellent agreement with the experimental data for fluorescein and its halogenated derivatives.

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Держатели документа:
Siberian Federal University, Svobodny Prospect 79, Krasnoyarsk, 660041, Russian Federation
Kirensky Institute of Physics, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, bld. 38, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Tomilin, F. N.; Томилин, Феликс Николаевич; Rogova, A. V.; Kaufman, E. V.; Drevolsky, A. S.; Gerasimova, M. A.; Slyusareva, E. A.; International Conference on Pulsed Lasers and Laser Applications(14 ; 2019 ; 15-20 Sept. ; Tomsk)
}
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12.

    Zobov, V. E.
    On the effect of an inhomogeneous magnetic field on high-frequency asymptotic behaviors of correlation functions of spin lattices / V. E. Zobov, M. M. Kucherov // JETP Letters. - 2018. - Vol. 107, Is. 9. - P. 553-557, DOI 10.1134/S002136401809014X. - Cited References: 39 . - ISSN 0021-3640. - ISSN 1090-6487
Рубрики:
HEISENBERG PARAMAGNET
   SYSTEMS
   TIME
   RELAXATION
   DYNAMICS
   SPECTRA
Аннотация: Singular points of spin autocorrelation functions on the imaginary time axis, which determine the arguments of exponential high-frequency asymptotic behaviors, have been analyzed. It has been shown that randomly distributed inhomogeneous magnetic fields expand the wings of spectra of autocorrelation functions and, thereby, intensify the heating of a system subjected to variable magnetic fields, which are used to create effective Hamiltonians or at the saturation of inhomogeneously broadened EPR lines.

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Публикация на русском языке Зобов, Владимир Евгеньевич. О влиянии неоднородного магнитного поля на высокочастотные асимптотики корреляционных функций спиновых решеток [Текст] / В. Е. Зобов, М. М. Кучеров // Письма в Журн. эксперим. и теор. физ. - 2018. - Т. 107 Вып. 9-10. - С. 578-582

Держатели документа:
Russian Acad Sci, Siberian Branch, Fed Res Ctr KSC, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Inst Space & Informat Technol, Krasnoyarsk 660074, Russia.

Доп.точки доступа:
Kucherov, M. M.; Зобов, Владимир Евгеньевич
}
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13.

    Lundin, A. A.
    Asymptotic similarity of time correlation functions and shape of the 13C and 29Si NMR spectra in diamond and silicon / A. A. Lundin, V. E. Zobov // J. Exp. Theor. Phys. - 2018. - Vol. 127, Is. 2. - P. 305-315, DOI 10.1134/S1063776118080216. - Cited References: 47. - We thank V.A. Atsarkin, V.V. Demidov, F.S. Dzheparov, and E. B. Feldman for the discussion of our results. This work was supported by a subsidy allocated by the Institute of Chemical Physics of the Russian Academy of Science for the State assignment, theme 0082-2018-0005, code TSITIS AAAA-A18-118020690203. . - ISSN 1063-7761. - ISSN 1090-6509
Рубрики:
SPIN SYSTEMS
   LINE-SHAPES
   RELAXATION
   SOLIDS
   PARAMAGNETS
   RESONANCE
Аннотация: Based on the proposed theory, we have investigated the shape of the NMR absorption spectra for 13C and 29Si nuclei in diamond and silicon crystals attributable to the internuclear dipole–dipole interaction. In accordance with the available experimental data, we have considered both crystals with a 100% content of magnetoactive isotopes and crystals with a comparatively low dilution by nonmagnetic nuclei. The time correlation functions (the first of which is the Fourier transform of the NMR spectrum) arising in an infinite chain of coupled differential equations are shown to be mutually similar with a slight time delay. The proposed theory allows the spectrum to be calculated analytically. The results obtained agree satisfactorily with the experimental ones. It is noted that the mutual similarity of the time correlation functions is probably a corollary of the development of dynamical chaos in the system.

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Публикация на русском языке Лундин, Андрей Арнольдович. Асимптотическое подобие временных корреляционных функций и форма спектров ЯМР 13C и 29Si в алмазе и кремнии [Текст] / А. А. Лундин, В. Е. Зобов // Журн. эксперим. и теор. физ. - 2018. - Т. 154 Вып. 2. - С. 354–367

Держатели документа:
Russian Acad Sci, Semenov Inst Chem Phys, Vorobevskoe Sh 26, Moscow 117977, Russia.
Russian Acad Sci, Kirensky Inst Phys, Fed Res Ctr, Krasnoyarsk Sci Ctr,Siberian Branch, Akademgorodok 50, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Zobov, V. E.; Зобов, Владимир Евгеньевич; Institute of Chemical Physics of the Russian Academy of Science [0082-2018-0005, TSITIS AAAA-A18-118020690203]
}
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14.

Zobov, V. E.
Concentration dependence of the wings of a dipole-broadened magnetic resonance line in magnetically diluted lattices / V. E. Zobov, M. M. Kucherov // J. Exp. Theor. Phys. - 2017. - Vol. 124, Is. 1. - P. 151-158, DOI 10.1134/S106377611615005X. - Cited References: 34 . - ISSN 1063-7761
Кл.слова (ненормированные):
Drug interactions -- Magnetic fields -- Magnetic resonance -- Magnetism -- Nonlinear equations -- Optical systems -- Autocorrelation functions -- Concentration dependence -- High-frequency asymptotics -- Local field approximations -- Magnetic resonance line -- Modulation frequencies -- Strong static magnetic fields -- Time autocorrelation functions -- Autocorrelation
Аннотация: The singularities of the time autocorrelation functions (ACFs) of magnetically diluted spin systems with dipole–dipole interaction (DDI), which determine the high-frequency asymptotics of autocorrelation functions and the wings of a magnetic resonance line, are studied. Using the self-consistent fluctuating local field approximation, nonlinear equations are derived for autocorrelation functions averaged over the independent random arrangement of spins (magnetic atoms) in a diamagnetic lattice with different spin concentrations. The equations take into account the specificity of the dipole–dipole interaction. First, due to its axial symmetry in a strong static magnetic field, the autocorrelation functions of longitudinal and transverse spin components are described by different equations. Second, the long-range type of the dipole–dipole interaction is taken into account by separating contributions into the local field from distant and near spins. The recurrent equations are obtained for the expansion coefficients of autocorrelation functions in power series in time. From them, the numerical value of the coordinate of the nearest singularity of the autocorrelation function is found on the imaginary time axis, which is equal to the radius of convergence of these expansions. It is shown that in the strong dilution case, the logarithmic concentration dependence of the coordinate of the singularity is observed, which is caused by the presence of a cluster of near spins whose fraction is small but contribution to the modulation frequency is large. As an example a silicon crystal with different 29Si concentrations in magnetic fields directed along three crystallographic axes is considered. © 2017, Pleiades Publishing, Inc.

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Публикация на русском языке Зобов, Владимир Евгеньевич. Концентрационная зависимость крыльев дипольно-уширенной линии магнитного резонанса в магниторазбавленных решетках [Текст] / В. Е. Зобов, М. М. Кучеров // Журн. эксперим. и теор. физ. : Наука, 2017. - Т. 151 Вып. 1. - С. 174–182

Держатели документа:
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
Institute of Space and Information Technologies, Siberian Federal University, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kucherov, M. M.; Зобов, Владимир Евгеньевич
}
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15.

Magnetoimpedance and magnetocapacitance of anion-substituted manganese chalcogenides / S. S. Aplesnin [et al.] // J. Appl. Phys. - 2017. - Vol. 121, Is. 7. - Ст. 075701, DOI 10.1063/1.4976097. - Cited References: 26. - The reported study was funded by the Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund to the research project No. 17-42-240079 r_sibir_a. This study was supported by the Russian Foundation for Basic Research project No. 16-52-00045 Bel_a and government work No. 114090470016. . - ISSN 0021-8979
Кл.слова (ненормированные):
Activation energy -- Chalcogenides -- Inorganic compounds -- Manganese -- Neel temperature -- Carrier relaxation time -- Impedance spectroscopy -- Low and high frequencies -- Magnetically ordered state -- Magneto-resistive effect -- Magnetocapacitance -- Pyroelectric current -- Temperature dependence -- Temperature distribution
Аннотация: The magnetoresistive effect in MnSe1−XTeX manganese chalcogenides with a substitute concentration of X = 0.1 is studied by impedance spectroscopy. The magnetoimpedance above the Neel temperature is found. The obtained experimental data are explained in the framework of the model of existence of magnetic nanoareas of two types. Two activation energies in the low- and high-frequency regions are determined from the frequency and temperature dependences of the permittivity described in the Debye model. The extrema found in the temperature dependence of the pyroelectric current are consistent with the maxima in the temperature dependence of magnetization. Temperature dependence of the carrier relaxation time is established. The magnetocapacitance of the MnSe1−XTeX solid solutions is found. The change in the carrier type above the Neel temperature and the temperature of the transition to the magnetically ordered state in the MnTe nanoarea is established.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Russian Federation
Siberian State Aerospace University, M. F. Reshetnev Corporation, Krasnoyarsk, Russian Federation
Scientific-Practical Materials Research Center NAS, Minsk, Belarus

Доп.точки доступа:
Aplesnin, S. S.; Аплеснин, Сергей Степанович; Romanova, O. B.; Романова, Оксана Борисовна; Korolev, V. V.; Sitnikov, M. N.; Yanushkevich, K. I.
}
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16.

Material parameters of Ca3TaGa3Si2O14 (CTGS) piezoelectric single crystal at extreme temperatures / A. Sotnikov [et al.] // Joint Conference of the European Frequency and Time Forum and IEEE International Frequency Control Symposium, EFTF/IFC 2017 : Proceedings. - 2017. - P. 193-197, DOI 10.1109/FCS.2017.8088844. - Cited References: 8
Кл.слова (ненормированные):
CTGS -- material parameters -- extreme temperatures
Аннотация: The complete set of material parameters including elastic, dielectric and piezoelectric constants as well as thermal expansion were measured by different methods for the promising piezoelectric single crystal CTGS at extreme temperatures (4.2-1170 K).

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Доп.точки доступа:
Sotnikov, A.; Schmidt, H.; Haghighi, M. H.; Gorev, M. V.; Горев, Михаил Васильевич; Suhak, Y.; Fritze, H.; Sakharov, S.; Joint Conference of the European Frequency and Time Forum and IEEE International Frequency Control Symposium(2017 ; 9 - 13 July ; Besancon, France)
}
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17.

Zobov, V. E.
On the effect of an inhomogeneous magnetic field and many-body localization on the increase in the second moment of multiple-quantum NMR with time / V. E. Zobov, A. A. Lundin // JETP Letters. - 2017. - Vol. 105, Is. 8. - P. 514-518, DOI 10.1134/S0021364017080148. - Cited References: 27 . - ISSN 0021-3640
Аннотация: A change in the time dependence of the second moment of the distribution of intensities of coherences with various orders in the spectrum of multiple-quantum NMR in a solid at the inclusion of an inhomogeneous magnetic field in the effective interaction is studied. Both the secular dipole–dipole and nonspecular twoquantum interactions are considered as nucleus–nucleus interactions, which correspond to traditional experimental realizations. It is shown that, with an increase in the magnitude of the inhomogeneous field, an exponential increase in the second moment of multiple-quantum NMR with time changes to a power-law increase. The results obtained in this work indicate that this second moment, which determines the average number of dynamically correlated spins, can be used as a convenient characteristic for studying a transition to a many-body localized state. © 2017, Pleiades Publishing, Inc.

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Публикация на русском языке Зобов, Владимир Евгеньевич. О влиянии неоднородного магнитного поля и многочастичной локализации на рост со временем второго момента многоквантового ЯМР [Текст] / В. Е. Зобов, А. А. Лундин // Письма в Журн. эксперим. и теор. физ. : Наука, 2017. - Т. 105 Вып. 7-8. - С. 499-503

Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russian Federation

Доп.точки доступа:
Lundin, A. A.; Зобов, Владимир Евгеньевич
}
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18.

Extraordinary time-depended processes in the parametric interaction of counter-propagating waves / V. A. Tkachenko [et al.] // Int. Conf. Laser Optics, LO 2016 : Proceedings : IEEE, 2016. - PR838, DOI 10.1109/LO.2016.7549869. - Cited References:3 . - ISBN 9781467397353

РУБ Engineering, Electrical & Electronic + Optics

Кл.слова (ненормированные):
negative refractive index and negative dispersion -- backward electromagnetic waves -- transient parametric processes -- counter-propagating waves
Аннотация: Three-wave mixing of ordinary and backward electromagnetic waves in the pulsed regime is investigated. It is shown that opposite direction of phase velocity and energy flux in the backward wave gives rise to extraordinary transient processes in the greatly enhanced optical parametric amplification and frequency-shifting nonlinear reflectivity. The discovered transients resemble time-delayed response of an oscillator on the pulsed excitation in the vicinity of its resonance. © 2016 IEEE.

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Доп.точки доступа:
Tkachenko, V. A.; Popov, A.K.; Myslivets, S. A.; Мысливец, Сергей Александрович; Slabko, V. V.; Слабко, Виталий Васильевич; International Conference on Laser Optics(17 ; 27 June-1 July 2016 ; Petersburg, Russia); "Оптика лазеров", международная конференция(17 ; 2016; 27 июня - 1 июля ; Санкт-Петербург)
}
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19.

    Zobov, V. E.
    On the concentration dependence of wings of spectra of spin correlation functions of diluted heisenberg paramagnets / V. E. Zobov, M. M. Kucherov // JETP Letters. - 2016. - Vol. 103, Is. 11. - P. 687-691, DOI 10.1134/S0021364016110138. - Cited References:26 . - ISSN 0021-3640. - ISSN 1090-6487
Рубрики:
HIGH-TEMPERATURES
   AUTOCORRELATION FUNCTION
   SINGULAR POINT
   SYSTEMS
   TIME
   COORDINATE
   LATTICE
Аннотация: Singular points of the autocorrelation function on the imaginary time axis that is averaged over the location of spins in the magnetically dilute spin lattice with isotropic spin-spin interaction at a high temperature have been studied. For the autocorrelation function in the approximation of the self-consistent fluctuating local field, nonlinear integral equations have been proposed which reflect the separation of the inhomogeneous spin systems into close spins and other spins. The coordinates of the nearest singular points have been determined in terms of the radius of convergence of the expansion in powers of time, the coefficients of which have been calculated from recurrence equations. It has been shown that the coordinates of singular points and, consequently, the wings of the autocorrelation function spectrum at strong magnetic dilution are determined by the modulation of the local field by the nearest pairs of spins leading to its logarithmic concentration dependence.

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Публикация на русском языке Зобов, Владимир Евгеньевич. О концентрационной зависимости крыльев спектров спиновых корреляционных функций разбавленных гейзенберговских парамагнетиков [Текст] / В. Е. Зобов, М. М. Кучеров // Письма В ЖЭТФ. - Москва : Наука, 2016. - Т. 103 Вып. 11-12. - С. 780-784

Держатели документа:
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Inst Space & Informat Technol, Krasnoyarsk 660074, Russia.

Доп.точки доступа:
Kucherov, M. M.; Зобов, Владимир Евгеньевич
}
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20.

Val'kov, V. V.
Anomalies in the characteristics of electronic structure upon a quantum phase transition to a state with two order parameters and the breaking of time-reversal symmetry / V. V. Val’kov, A. O. Zlotnikov // Bull. Russ. Acad. Sci. Phys. - 2016. - Vol. 80, Is. 6. - P. 616-619, DOI 10.3103/S106287381606040X. - Cited References: 9 . - ISSN 1062-8738
Кл.слова (ненормированные):
Antiferromagnetism -- Electronic structure -- Phase transitions -- Temperature distribution -- Antiferromagnetic order parameter -- Density of state -- Landau expansion -- Periodic Anderson model -- Quantum phase transitions -- Temperature dependence -- Time reversal symmetries -- Two order parameters -- Quantum theory
Аннотация: Based on the periodic Anderson model, microscopic expressions for the Ginzburg–Landau expansion coefficients in a phase with superconducting and antiferromagnetic order parameters are obtained. Temperature dependences of the order parameters near the temperature of the transition to this phase are established. The emergence of anomalous properties upon the quantum phase transition to the phase with two order parameters is investigated. This transition is accompanied by drastic reconstruction of the density of states, reflected by the interplay between superconductivity and antiferromagnetism. © 2016, Allerton Press, Inc.

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Публикация на русском языке Вальков, Валерий Владимирович. Аномалии характеристик электронной структуры при квантовом фазовом переходе в состояние с двумя параметрами порядка и нарушенной симметрией относительно инверсии времени [Текст] / В. В. Вальков, А. О. Злотников // Изв. РАН. Сер. физ. - 2016. - Т. 80 № 6. - С. 683-686

Доп.точки доступа:
Zlotnikov, A. O.; Злотников, Антон Олегович; Вальков, Валерий Владимирович
}
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