Anomalies in the physical properties of the α form of bismuth oxide

Several of the physical properties of α-Bi₂O₃ have been studied in the temperature region above room temperature: the thermal expansion, the thermally stimulated current, the permittivity, the electrical resistance, and the specific heat. X-ray diffraction measurements and a thermogravimetric analysis have also been carried out. Several unusual properties in the physical properties of bismuth oxide have been detected in the temperature interval 450–570 K: exothermic maxima on the DTA and DSC curves, a small maximum and a sharp increase of the permittivity of the single crystal, a jump and a change of sign in the thermally stimulated current, and a sharp falloff of the electrical resistance of ceramic samples. At the same time, no appreciable changes in the monoclinic structure of α-Bi₂O₃ have been recorded in the indicated temperature interval. Fiz. Tverd. Tela (St. Petersburg) 39, 865–870 (May 1997)     

On One Method for Constructing Exact Solutions of Nonlinear Equations of Mathematical Physics

Doklady Mathematics - A new method for constructing exact solutions of nonlinear equations of mathematical physics is proposed. The method is based on nonlinear integral transformations in...     

Structure and bonding in beta-HMX-characterization of a trans-annular N...N interaction

Chemical bonding in the beta-phase of the 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) crystal based on the experimental electron density obtained from X-ray diffraction data at 20 K, and solid state theoretical calculations, has been analyzed in terms of the quantum theory of atoms in molecules. Features of the intra- and intermolecular bond critical points and the oxygen atom lone-pair locations are discussed. An unusual N...N bonding interaction across the 8-membered ring has been discovered and characterized. Hydrogen bonding, O...O and O...C intermolecular interactions are reported. Atomic charges and features of the electrostatic potential are discussed.     

Experimental and theoretical electron density study of estrone

The electron density and the electrostatic potential (ESP) distributions of estrone have been determined using X-ray diffraction analysis and compared with theoretical calculations in the solid and gas phases. X-ray diffraction measurements are performed with a Rigaku Rapid rotating anode diffractometer at 20 K. The electron density in the estrone crystal has been described with the multipole model, which allowed extensive topological analysis and calculation of the ESP. From DFT calculations in the solid state a theoretical X-ray diffraction data set has been produced and treated in the same way as the experimental data. Two sets of single molecule DFT calculations were performed: (a) An electron density distribution was obtained via a single-point calculation with a large basis set at the experimental geometry and subsequently analyzed according to the quantum theory of atoms in molecules (AIM) to obtain the bond and most atomic properties, and (b) another electron density distribution was obtained with a smaller basis set, but at a geometry optimized using the same basis set for the analysis of atomic energies. An interesting locally stabilizing hydrogen-hydrogen bond path linking H(1) and H(11B) is found which represents the first characterization of such bonding in a steroid molecule. AIM delocalization indices were shown to be well correlated to the experimental electron density at the bond critical points through an exponential relationship. The aromaticity of ring A, chemical bonding, the O(1)...O(2) distance necessary for estrogenic activity, and the electrostatic potential features are also discussed.     

On RF-pairs, Bäcklund transformations and linearization of nonlinear equations

Some classes of nonlinear equations of mathematical physics are described that admit order reduction through the use of a hydrodynamic-type transformation, where the unknown function is taken as a new independent variable and an appropriate partial derivative is taken as the new dependent variable. RF-pairs and associated Bäcklund transformations are constructed for evolution equations of general form. The results obtained are used for order reduction of hydrodynamic equations (Navier-Stokes and boundary layer) and constructing exact solutions to these equations. A generalized Calogero equation and a number of other new linearizable nonlinear differential equations of the second, third and forth orders are considered. Some integro-differential equations are analyzed.     

Charge transfer vibronic transitions in uranyl tetrachloride compounds

The electronic and vibronic interactions of uranyl (UO(2))(2+) in three tetrachloride crystals have been investigated with spectroscopic experiments and theoretical modeling. Analysis and simulation of the absorption and photoluminescence spectra have resulted in a quantitative understanding of the charge transfer vibronic transitions of uranyl in the crystals. The spectra obtained at liquid helium temperature consist of extremely narrow zero-phonon lines (ZPL) and vibronic bands. The observed ZPLs are assigned to the first group of the excited states formed by electronic excitation from the 3σ ground state into the f(δ,?) orbitals of uranyl. The Huang-Rhys theory of vibronic coupling is modified successfully for simulating both the absorption and luminescence spectra. It is shown that only vibronic coupling to the axially symmetric stretching mode is Franck-Condon allowed, whereas other modes are involved through coupling with the symmetric stretching mode. The energies of electronic transitions, vibration frequencies of various local modes, and changes in the O═U═O bond length of uranyl in different electronic states and in different coordination geometries are evaluated in empirical simulations of the optical spectra. Multiple uranyl sites derived from the resolution of a superlattice at low temperature are resolved by crystallographic characterization and time- and energy-resolved spectroscopic studies. The present empirical simulation provides insights into fundamental understanding of uranyl electronic interactions and is useful for quantitative characterization of uranyl coordination.