Search results for "Orbit"
showing 10 items of 1104 documents
Long-term pulse profile study of the Be/X-ray pulsar SAX J2103.5+4545
2007
Aims. We present the first long-term pulse profile study of the X-ray pulsar SAX J2103.5+4545. Our main goal is to study the pulse shape correlation either with luminosity, time or energy. Methods. This Be/X-ray binary system was observed from 1999 to 2004 by RXTE PCA, and by INTEGRAL from 2002 to 2005, during the Performance and Verification (PV) phase and the Galactic Plane Scan survey (GPS). X-ray pulse profiles were obtained in different energy ranges. The long-term spectral variability of this source is studied. The long-term flux, frequency and spin-up rate histories are computed. A new set of orbital parameters are also determined. Results. The pulse shape is complex and highly varia…
Topological analysis of chemical bonding in the layered FePSe3 upon pressure-induced phase transitions
2020
The authors acknowledge the assistance of the University Computer Center of Saint-Petersburg State University in the accomplishment of high-performance computations. A.K. is grateful to the Latvian Council of Science project no. lzp-2018/2-0353 for financial support. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2.
Cation Environment of BaCeO3−Based Protonic Conductors II: New Computational Models
2011
Quantum chemical calculations have been carried out to simulate Y-doped BaCeO(3) derivatives. Hartree-Fock energy functional was used to study octahedral site environments embedded in a Pmcn orthorhombic framework, showing local arrangement characterized by Ce-O-Ce, Ce-O-Y, and Y-O-Y (Z-O-Ξ) configurations and including or not hydrogen close to the moieties encompassing those configurations. The latter are, in fact, representative of - and, in our modeling approach, were treated as - local arrangements that could be found in Y:BaCeO(3)-doped materials. The geometrical optimizations performed on the structural models and a detailed orbital analysis of these systems allowed us to confirm and …
Toward an Understanding of Ultrafast Electron Transfer in Photosynthesis
2008
The mechanism of electron transfer (ET) from reduced pheophytin (Pheo−) to the primary stable photosynthetic acceptor, a quinone (Q) molecule, is addressed by using high-level ab initio computations and realistic molecular models. The results reveal that the ET process involving the (Pheo−+Q) and (Pheo+Q−) oxidation states can be seen essentially as an ultrafast radiationless transition between the two hypersurfaces taking place via conical intersections (CIs) and is favoured when the topology of the interacting moieties makes possible some overlap between the lowest occupied molecular orbitals (LUMO) of the two systems. Thus, it is anticipated that large scale motions, which are difficult …
Clathration of Five-Membered Aromatic Rings in the Bimetallic Spin Crossover Metal–Organic Framework [Fe(TPT)2/3{MI(CN)2}2]·G (MI = Ag, Au)
2014
Six clathrate compounds of the three-dimensional spin crossover metal−organic framework formulated [Fe(TPT)2/3{MI (CN)2}2]· nG, where TPT is 2,4,6-tris(4-pyridyl)-1,3,5-triazine, MI = Ag or Au and G represent the guest molecules furan, pyrrole and thiophene, were synthesized using slow diffusion techniques. The clathrate compounds were characterized by single-crystal X-ray diffraction at 120 and 300 K, thermogravimetric analysis and thermal dependence of the magnetic susceptibility. All compounds crystallize in the R3̅ m trigonal space group. The FeII defines a unique [FeN6] crystallographic site with the equatorial positions occupied by four dicyanometallate ligands while the axial positio…
Photochemistry of 1,2,4-oxadiazoles. A DFT study on photoinduced competitive rearrangements of 3-amino- and 3-N-methylamino-5-perfluoroalkyl-1,2,4-ox…
2006
The photoinduced competitive rearrangements of 5-perfluoroalkyl-3-amino(N-alkylamino)-1,2,4-oxadia- zoles have been investigated by DFT calculations and UV-vis spectroscopy. The observed product selectivity depends on the number of hydrogen atoms present in the amino moiety and involves two or three possible routes: (i) ring contraction-ring expansion (RCRE), (ii) internal-cyclization isomerization (ICI), or (iii) C(3)-N(2) migration-nucleophilic attack-cyclization (MNAC). UV absorption and fluorescence spectra of the reactants, and vertical excitation energy values, calculated by time dependent DFT, support the involvement of a neutral singlet excited state in the photoexcitation process. …
Efficient Green Light-Emitting Electrochemical Cells Based on Ionic Iridium Complexes with Sulfone-Containing Cyclometalating Ligands
2013
A new approach to obtain green-emitting iridiumA complexes is described. The synthetic approach consists of introducing a methylsulfone electron-withdrawing substituent into a 4-phenylpyrazole cyclometalating ligand in order to stabilize the highest- occupied molecular orbital (HOMO). Six new complexes have been synthe- sized incorporating the conjugate base of 1-(4-(methylsulfonyl)phenyl)-1 H- pyrazole as the cyclometalating ligand. The complexes show green emission and very high photoluminescence quantum yields in both diluted and concentrated films. When used as the main active component in light-emit- ting electrochemical cells (LECs), green electroluminance is observed. High efficienci…
Importance of Spin-Orbit Interaction for the Electron Spin Relaxation in Organic Semiconductors
2013
Despite the great interest organic spintronics has recently attracted, there is only a partial understanding of the fundamental physics behind electron spin relaxation in organic semiconductors. Mechanisms based on hyperfine interaction have been demonstrated, but the role of the spin-orbit interaction remains elusive. Here, we report muon spin spectroscopy and time-resolved photoluminescence measurements on two series of molecular semiconductors in which the strength of the spin-orbit interaction has been systematically modified with a targeted chemical substitution of different atoms at a particular molecular site. We find that the spin-orbit interaction is a significant source of electro…
Discovery of 105 Hz coherent pulsations in the ultracompact binary IGR J16597-3704
2018
We report the discovery of X-ray pulsations at 105.2 Hz (9.5 ms) from the transient X-ray binary IGR J16597-3704 using NuSTAR and Swift. The source was discovered by INTEGRAL in the globular cluster NGC 6256 at a distance of 9.1 kpc. The X-ray pulsations show a clear Doppler modulation implying an orbital period of ~46 minutes and a projected semi-major axis of ~5 lt-ms, which makes IGR J16597-3704 an ultra-compact X-ray binary system. We estimated a minimum companion mass of 0.0065 solar masses, assuming a neutron star mass of 1.4 solar masses, and an inclination angle of <75 degrees (suggested by the absence of eclipses or dips in its light-curve). The broad-band energy spectrum of the…
Ultrafast Electron Transfer in Photosynthesis: Reduced Pheophytin and Quinone Interaction Mediated by Conical Intersections
2007
The mechanism of electron transfer (ET) from reduced pheophytin (Pheo−) to the primary stable photosynthetic acceptor, a quinone (Q) molecule, is addressed by using high‐level ab initio computations and realistic molecular models. The results reveal that the ET process involving the (Pheo−+Q) and (Pheo+Q−) oxidation states can be essentially seen as an ultrafast radiationless transition between the two hypersurfaces taking place via conical intersections (CIs) and it is favoured when the topology of the interacting moieties make possible some overlap between the lowest occupied molecular orbitals (LUMO) of the two systems. Thus, it is anticipated that large scale motions, which are difficul…