Home – Home – Jornals – Region: Economics and Sociology 2012 number 3

The dependence of the fluorescence intensity of Cs vapor irradiated by elliptically polarized light resonant with the F = 4 → F = 5 transition on the scanned magnetic field has a complex shape - a narrow dip against the background of a broad peak. It is found experimentally that the dip is due to the small component of the magnetic field orthogonal to the direction of the laser beam. A two-level atom model with degenerate angular-momentum states predicts an order of magnitude lower contrast of this dip. The experimentally observed contrast of the dip can be explained by assuming that due to the low buffer-gas pressure in the optical cell, part of the resonant atoms is able to return to the laser beam without thermalized collisions with the wall of the cell, increasing the contrast. In addition, accounting for all optical transitions of the D₂-line and the optical pumping of the hyperfine-structure components of the ground state is a fundamental point for the interpretation of the experimental results.

Spectra of the cross section of inelastic scattering of electrons (product of the mean free path of inelastic scattering and its differential cross section) are obtained for SiO₂/Si(100) layered structures from experimental spectra of energy losses of reflected electrons with different energies of primary electrons. Computer simulations of the spectra of the cross section of inelastic scattering of reflected electrons for these layered structures are performed with the use of the dielectric function of the film and substrate materials. It is found that the SiO2 layer thickness determined through comparisons of experimental and model spectra agrees with results of ellipsometric measurements.

A possibility of using electric field energy for accelerating solids to significant velocities (1-10 km/s) is considered. A microelectromechanical electrostatic energy converter is used as a capacitive linear actuator, where energy conversion is performed in nanometer gaps, which allows the specific energy density of ~(3-10) J/m² and more to be reached in a single act of energy conversion at clock frequencies of 1 MHz and more. Such parameters allow pumping of electric field energy up to 10-30 MJ with the 1 m² area of the energy converter, with subsequent conversion of this energy to the kinetic energy of object motion. Specific features of the structure of the high-energy-intensity electrostatic energy converter and its operation at high clock frequencies in the regime of acceleration of a slider with a mass up to 10 kg are considered.

The structure of a quasi-optimal device for joint detection and estimation of the position of a moving spatial object observed in an applicative mixture with a random background is studied by statistical synthesis. It is shown that existing algorithms for detecting stationary objects provide only boundary estimates of the detection probability.

Asymptotic properties of a nonparametric estimate of the separating surface equation defined in the space of independent attributes of classified objects are studied. Based on this analysis, the importance of the influence of a priori information about independence of random variables on the approximation properties of the nonparametric decision function in a two-alternative problem of pattern recognition is established.

An algorithm for selecting the optimal sampling frequency of continuous signals based on the information optimality of the time series of samples is proposed. The effectiveness of the algorithm is shown on the example of solving the problem of determining the relative time delay of signals in multichannel transmission based on an algorithm of digital filtering of harmonic filling.

In our opinion, the Russian economy may experience the sudden changes in labor supply in future. A labor market could yield not much if a governmental decision on higher permissive retirement age, motivated by a deficit of the Russian Pension Fund but not a higher labor demand, is approved. It is obviously that to suspend depopulation in the country would be possible only by a higher migration component, and Russia could attract a necessary number of immigrants. However, both an ineffective governmental policy in relation to a legal immigrant status and illegal statuses of most immigrants impact the quality of a flow of immigrants and a share of legal immigrants rather than a size of the flow. A further western orientation of the migration and its centripetal character could be regarded as a long-standing trend. A demographic crisis and in particular its component - migration, could stronger polarize the Russian territory economically, as well as inhabited areas of Russia within all regions could shrink not only in the east to west direction, but also from peripheries to centers.

The paper proves that dynamics of social disparities could be reasonably applied as a criterion of effectiveness of any regional policy. Our comparative analysis of the dynamics of regional social and economic disparities shows that
the regional policy pursued by the federal government could be regarded effective, but only regional capitals benefit from it, while regional policies pursued by regional governments - ineffective. We discuss what institutional arrangements which could make traditional regional policies more effective.

The paper presents the authors' techniques and analysis of how GRP dynamics depends on key factors of economic growth in different RF regions. We identified the conditions, challenges, and limitations (such as macro-structural and resource limitations, socio-economic challenges, and effectiveness) which impact the development in the regions of the Russian Far East. For the regions of Siberia and Ural, we made a cluster analysis based on the levels of development of primary and secondary sectors of the economy. We also can state that there is a negative correlation between the regional resource development and regional capital productivity growth.

The paper offers a methodical approach to assessing to what degree any of the RF regions is provide with different kinds of civil engineering infrastructure. We present our basic principles of such assessment; a set of key indicators which show a comparative development of different kinds of the regional infrastructures, including social, engineering, transportation, information-communication, energy and market ones; the integrated values of availability of infra-structural facilities of each kind, and consolidated indicators for the RF constituent entities and federal districts.

The paper describes the social infrastructure, potential for social development, subjective conditions and players of regional social changes in the regions of the Siberian Federal District, Russia.

The paper analyzes the socio-economic indicators to which can show a current state of provision of the Northern areas of Russia with labor resources. We suggest that a proper governmental policy aimed at attracting labor resources to the Northern areas of Russia should be developed as well as mechanisms of social partnership which could offer incentives for employers to invest their money into human resources development, and which could prevent a labor runoff.

In the present study, we have reported the results of a systematic investigation of cage-like water structures using the first-principles calculations. These results show that, in the case of methane hydrate, the following nucleation mechanism can be revealed. The formation of small water cavities filled with methane is the first step of formation of methane hydrate. It is not necessary to occupy all dodecahedral cages by the guest molecules. After that the small cavities started to form the H-bonding network with surrounding water molecules and the small number of water molecules is enough for formation of stable hydrogen-bonding network. The structural information contained in such nuclei is conserved in the forming crystal. Moreover, it is also important the presence of methane molecule between small cages in order to prevent the adhesion of cavities. It has been found that the ozone molecule can also stabilize the small cage since the value of the interaction energy between the ozone guest and water host framework is very close to one obtained for methane case. However, ozone affects on the structure of large cavities and hence the second guest is necessary in order to stabilize the hydrate structure.

Structural, dynamic, and thermodynamic properties of ozone, oxygen, and mixed ozone-oxygen hydrates are investigated. The thermodynamic stability regions of these hydrates are found. Ozone can form hydrates at ambient pressure and temperatures below 230 K. Strong dependence of the binary hydrate formation pressure on the ozone concentration in the gas phase is shown. In the formation of the hydrate, ozone concentrates in the hydrate phase. At an ozone concentration of 5 mol.% in the gas phase, the ozone content in the hydrate reaches 40%.

A full-potential FLAPW-GGA method is used to study for the first time the electronic structure of new layered HgCuSeO oxyselenide with a tetragonal structure. The band structure, density of electron states, Fermi surface, and effective atomic charges are obtained and analyzed; the coefficients of low-temperature heat capacity and paramagnetic Pauli susceptibility are estimated. It is shown that the new layered HgCuSeO phase can be characterized as non-magnetic ionic metal.

The CRYSTAL09 program with the implemented B3PW hybrid density functional in a localized basis of atomic orbitals is used to determine the atomic and electronic structure of the surface of lithium, sodium, and potassium peroxides. Geometric parameters, surface energies, partial densities of states, electron density distributions, overlap populations, and atomic charges are calculated. It is found that the geometry relaxation has a characteristic depth up to ~10 Å, while the surface states are located in the upper layers at a depth up to ~2.5 Å. Structural displacements of atoms do not exceed ~0.2 Å; the charge of the upper surface layers is positive, whereas the energy state shifts relative to the bulk ones can reach ~1 eV. The surface energy of peroxides decreases with an increase in the atomic number of the cation.

Based on the migrating wave packet, it is shown what form the Schrödinger equation for electronic states should have in a quantum description of chemical transformations.

Thioimidazoline derivatives can be used to treat hyperthyroidism due to their ability to make complexes with iodine. In this research designed to find new structures with the same ability, 1-methyl-2-thioxoimidazolidin-4-one (MTIO) and the structures of MTIO tautomers (5 tautomers), their isomers (total 9 isomers) and their complexes with iodine are optimized using the B3LYP method with two different basis sets to obtain their molecular parameters, relative energies, and vibrational frequencies. The relative energies show that in all tautomers and complexes, ketone and thione forms are more stable than enol and thienol forms, and also Z isomers are more stable than E isomers. Moreover, the NBO calculation is carried out for tautomers and complexes to obtain atomic charges and acceptor-donor interactions. These results confirm the ability of MTIO tautomers to form complexes and show that the planar complexes have more effective interaction than the perpendicular complexes. The essence and important complexation properties are also calculated and confirmed using the AIM analysis.

First-principle calculations are performed on the dimers of 2,6-diamino-3,5-dinitropyridine (ANPy) and its N-oxide (2,6-diamino-3,5-dinitropyridine-1-oxide, ANPyO). The dimers as well as the monomers are fully optimized by the DFT-B3LYP and HF methods in conjunction with 6-311G**, 6-311++G**, and cc-pVDZ basis sets. The N-O bond length of the pyridine N-oxide moiety decreases in the ANPyO dimer in the dimerization process, which results in a larger deformation energy of the ANPyO submolecule. This deformation prevents the submolecules from further close contact and the formation of strong H-bonds between the nitro and amino groups. The optimized intermolecular distances of the ANPyO dimer are in good agreement with the corresponding experimental values. There is a weak C-H⋯O hydrogen bond in the ANPyO dimer; the B3LYP method underestimates its binding energy. On the contrary, for the ANPy dimer, the binding energy obtained at the B3LYP level is larger than that obtained at the HF level. The individual O⋯H strength is stronger in the ANPy dimer than that in ANPyO, which is consistent with the O⋯H distance. The O⋯H-C type of the H-bond is stronger in the ANPyO dimer than the ordinary O⋯H-C bond due to the N-oxide oxygen atom bearing larger negative charges. The corrected binding energy for each hydrogen bond between nitro oxygen and amino hydrogen is about -5 kJ/mol in the ANPy dimer, which is stronger than that in the ANPyO dimer.

Employing DFT and handling the solvent effects with the PCM model, the 1-acetylpiperazinyldithiocarbamate acpdtc ligand and its M(acpdtc)₂ complexes, where M is Mn(II), Fe(II), Co(II), Ni(II) and Cu(II), are characterized computationally. The obtained results suggest that the piperazine ring adopts chair conformation in all the studied species. In the gas and solution phases, the chair form of the ligand is dominant. For the Mn, Fe and Co complexes the tetrahedral structure is more stable than the square form in the gas and solution phases. However, the Ni and Cu complexes adopt the square form, in which the complex has the inversion center. The calculated vibrational frequencies are in agreement with the experimental ones, confirming the suitability of the optimized geometries of the compounds. Atomic charges, electron distribution of the frontier orbitals, and stabilizing electron transfers are determined by the NBO analysis.

The crystals of zinc tungstate (ZTO) are a radiation-hardened matrix and are widely used as scintillators for high energy radiation. Therefore, it is interesting to study the possibility of introducing gadolinium ions into this structure to obtain the lasing properties. In order to activate ZTO crystals by gadolinium ions, 0.5 mol.% of Gd₂O₃ is added to the load. High-quality large crystals of ZTO are produced. The spectra of optical transmission, luminescence excitation, and luminescence are measured at room temperature. It is shown that the introduction of gadolinium ions does not result in a shift of the main luminescence band of the ZTO crystals. The analysis of the ESR spectra and their modeling enables the calculation of spin-Hamiltonian parameters. It is shown that the observed spectrum depends on the state of Gd³⁺ ions with S = 7/2 and is well described by the spin-Hamiltonian parameters g_x = 1.9835, g_y = 1.9685, g_z = 1.9688 and D = 644.88 Gs, E = 161.49 Gs. Directions of the principal values of the D tensor are determined; they reflect a strong distortion of the nearest-neighbor oxygen environment.

Boron carbonitride films are synthesized by chemical vapor deposition from a mixture of triethylamine borane and ammonia on a metallic or oxidized cobalt sublayer sprayed over Si(100) substrates. Scanning electron microscopy shows that the surface of a BC_xN_y/Co/Si sample has a homogeneous fine-grained structure; filamentous entities are found on the surface of the BC_xN_y/CoO_x/Si sample. The electronic structure of the films is investigated by X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure spectroscopy (NEXAFS). An analysis of the spectra shows that BC_xN_y films are composed of graphite and hexagonal boron nitride (h-BN) regions and complex BC_хN_yO_z components with B-C, N-C, B-O, N-O, and C-O bonds. The deposition of the BC_xN_y film on the oxidized Co sublayer results in an increase in the number of С-О, N-O, B-O, and С-N bonds and a decrease of the graphite and h-BN components and in the number of С-В bonds. The XPS data are used to estimate the surface elemental composition of the BC_xN_y/CoO_x/Si sample. It is found that the film consists of 66 at.% graphite component and 3 at.% h-BN; the proportion of complex С_0.46B_0.11N_0.05O_0.38 components is 31 at.%.

X-ray photoelectron and Auger spectroscopy are used to investigate the chemical composition of BC_xN_y films synthesized by PECVD from different initial gas mixtures in the temperature range 473-723 K. Main principles and features of the film formation are found. It is shown that the chemical composition of BC_xN_y films significantly depends on the synthesis parameters, which enables targeted control of their physical properties. The obtained data are discussed.

The chemical composition and structure of HfO₂ films and binary oxides formed by their doping with aluminum and scandium are analyzed. It is shown that aluminum doping of HfO₂ causes film amorphization: at the Al concentration above 30 at.% the film becomes amorphous. Scandium doping of HfO₂ modifies the monoclinic structure, and in the Sc concentration range from ~9 at.% to ~14 at.% Sc under non-equilibrium conditions of the CVD process at 600°C a solid solution film of the orthorhombic structure forms.

Pulsed MOCVD with the in situ mass spectrometric control of the deposition process is employed to obtain ultrathin Ir layers with a thickness from units to tens of nanometers. The role of the reaction medium, precursor nature, and deposition temperature in the formation of the nanocrystalline structure of films is revealed. The deposition of Ir from Ir(acac)₃ in the oxygen atmosphere results in the formation of dense homogeneous structures, while in vacuum or in the hydrogen atmosphere, nanosized granular Ir layers are deposited. When Ir(CO)₂(acac) is used, Ir films with a granular structure are obtained regardless of the reaction medium.

In situ high-temperature mass spectrometry is used to analyze the thermal decomposition of Ru(acac)₃ and Ru(nbd)(allyl)₂ vapor and possible schemes of thermal transformations on the heated surface. By pulsed MOCVD with in situ mass spectrometric control of deposition processes ultrathin Ru layers with a thickness of several nanometers are obtained. The role of the reaction medium, precursor nature, and deposition temperature in the formation of a nanocrystalline structure of the films is revealed. Ruthenium films with a compact continuous structure are formed from Ru(acac)₃ and hydrogen at a deposition temperature of 340°C and below; an increase in the temperature results in the growth of nanogranular Ru layers. Regardless of deposition conditions, from Ru(nbd)(allyl)₂ granular nanocrystalline Ru layers are formed.

Crystal structures of the minerals lillianite Pb₃Bi₂S₆ and heyrovskyite Pb₆Bi₂S₉ are subjected to crystallographic analysis to demonstrate that the microtwinning of the structure-forming 2D layer fragments occurs within common cation and anion matrices. A combination of the PbS-type structural fragments with different orientations is achieved by vacant sites in the cation and anion translational sublattices without their noticeable distortion. In the structure of β-Pb₃Bi₂S₆ (the high-pressure phase of lillianite), the pseudo-translational ordering of cations and anions as well as the overall symmetry of the structure are significantly lowered, while the general arrangement is preserved.

Crystal structures are determined (Bruker Nonius X8 Apex, 4К CCD-detector, λMoK_α, graphite monochromator, T 150 K and 293 K) for two β-diketones F₃CC(O)CH₂C(O)Ph (1) (space group P2₁/c, a = 7.0713(3) Å, b = 11.5190(6) Å, c = 11.3602(6) Å, β = 99.405(2)°, V = 912.90(8) ų, Z = 4), (CH₃)₃CC(O)CH₂C(O)C(CH₃)₃ (2) (space group Pbca, a = 11.5536(8) Å, b = 11.5796(10) Å, c = 17.2523(13) Å, V = 2308.1(3) ų, Z = 8) and a ketoimine (CH₃)₃CC(NCH₃)CH₂C(O)C(CH₃)₃ (3) (space group I4₁/a, a = 18.7687(6) Å, b = 18.7687(6) Å, c = 14.5182(6) Å, V = 5114.2(3) ų, Z = 16). All structures are molecular and comprise isolated molecules joined by van der Walls interactions. The substitution energy of a Na atom for a hydrogen atom in free ligands is calculated by the hybrid B3LYP quantum chemical method. A successful preparation of Na(I) chelates with ligands 1, 2 and failed attempts to prepare a complex with ligand 3 are in accordance with the calculations. Geometrical simulation of a copper(II) complex with ligand 3 reveals the overlap of СН₃ groups which hinders the complexation.

The crystal structure of [Co(NH₃)₆](WO₄)Cl complex salt is determined by single crystal X-ray. The thermal properties are examined, and the products obtained on heating the salt in different gaseous atmospheres are analyzed by powder X-ray diffraction.

Single crystals are grown and X-ray diffraction analysis of a new compound containing a dicobalt carborane cluster anion of a Co(III) atom with the composition 2{[HPhen]₂[(B₉C₂H₁₁) Co(B₈C₂H₁₀)Co(B₉C₂H₁₁)]}·3CH₃CN·3H₂O (Phen = 1,10-phenanthrolinium) is carried out. The crystallographic dat a: C₆₆H₁₁₅B₅₂N₁₁O₃Co₂, M = 1908.53, orthorhombic system, space group Pbca, unit cell parameters a = 14.5297(6) Е, b = 27.1276(11) Е, c = 47.4274(20) Е, V = 18694 Е³, Z = 8, d_calc = 1.356 g/cm³, T = 153 K, F(000) = 7840, ј = 0.750 mm^-1. The structure is solved by the direct and Fourier methods and refined using full-matrix LSM in the anisotropic (isotropic for hydrogen atoms) approximation to the final factors R₁ = 0.0500, wR₂ = 0.1165 for 13651 I_hkl e 2Г_I out of 65158 measured I_hkl (Bruker Nonius X8 Apex diffractometer, MoK_± radiation, graphite monochromator). The structure is composed of 12 crystallographically independent building units, i.e.: four [HPhen]⁺ cations, two [(B₉C₂H₁₁)Co(B₈C₂H₁₀)Co(B₉C₂H₁₁)]^2- anions, three molecules of CH₃CN acetonitrile, and three water molecules. The anion has a chain structure consisting of three icosahedra sharing vertices occupied by cobalt atoms. The arrangement of -C₂- groups in the anion corresponds to the quasi-gauch-configuration of asymmetric sandwich complexes of both cobalt atoms.

Preparation methods are developed for a number of 7- and 8-coordinated derivatives of Hf(IV) and Zr(IV) with β-diketonate ligands (R¹-СO-СH-СO-R²). The complexes obtained are examined by IR spectroscopy, mass spectrometry, and X-ray crystallography. All structures are molecular. The M-O distances fall within 2.09-2.28 Å. In the crystals, the molecules are joined only by van der Waals interactions. It is demonstrated that the series of hafnium(IV) and zirconium(IV) chelates with identical ligands are isostructural, and the introduction of CF₃- or tert-butyl groups in the terminal positions of the ligand as well as chlorine substitution for one of the ligands do not essentially affect the basic geometric characteristics of the ligand in the complexes.

Single crystal X-ray diffraction is used for the first time to study the structure of the ionic clathrate hydrate of tetrabutyl ammonium propionate (C₄H₉)₄NC₂H₅COO·27.0H₂O with the host framework based on cubic arrangement I. The structural model is characterized by a high degree of disordering in both guest and host subsystems. The structural features indicate a colocation of cations and anions in multicell 4T·nD cavities with n = 0-4; the simplest option is a pairwise location of cations and anions in combined five-cell 4T·D cavities. The positional ordering of cations leads to the formation of a 2×2×2 supercell (space group I3d, a = 24.312(6) Å). The resulting model confirms the characteristic features of ionic clathrate hydrates of tetrabutyl and tetraisoamyl ammonium carboxylates. Non-standard refinement techniques are described, which may be of interest for other structures with a high degree of disordering. The proposed structural interpretation can serve as a basis for a further investigation of this class of compounds by other methods.

The crystal structure of the macrocyclic complex [Ni(PCHA)](ClO₄)₂ (II) (PCHA = 4-methyl-1,3,5,8,11,14-hexaazatricyclooctadecane) is described. In the presence of succinate acid, [Ni(PCHA)](ClO₄)₂ (II) is obtained by recrystallization of orange crystals of [Ni(PCHA)](ClO₄)₂ (I), whose structure has previously been identified. The [Ni(PCHA)](ClO₄)₂ (II)crystal belongs to the monoclinic P2(1)/c space group with a = 15.8561(3) Å, b = 9.4409(2) Å, c = 13.9297(2) Å, α = 90°, β = 94.8840(10)°, γ = 90°, M_r = 526.02, Z = 4, V = 2077.65(7) Å. The structure is ionic with [Ni(L)]²⁺ and two perchlorate anions with a supermolecular interaction.

Sphaeropsidone is a phytotoxin produced in very large amount from Diplodia cupressi. It crystallizes in the monoclinic P2₁ space group with two molecules in the asymmetric unit. Cell parameters are: a = 4.1280(6), b = 13.161(1), c = 13.333(3) Å, β = 90.14(1)°, Z = 4, D_cal = 1.432 Mg/m³ at 173 K. The final refinement converged to R₁ = 0.0413, wR₂ = 0.0730 for 1684 observed reflections. In sphaeropsidone, the hydroxyl group and oxirane oxygen atoms are mutually cis positioned. The absolute stereochemistry at the three chiral centres turns out to be 1S,5R,6S. The stereochemical assignment of spaeropsidone is a fundamental basis for the assignment of the absolute configuration of some of its derivatives used in structure-activity relationship studies. No intramolecular hydrogen bonds are found. In the crystal packing, the hydroxyl and carbonyl oxygen atoms are involved in head-to-tail intermolecular hydrogen bonds to form infinite linear chains of molecules running along c. The linear chains are arranged into layers of molecules stacked along a.

Compounds 4-(oxiran-2-ylmethoxy)benzoic acid (2) and 4-acetoxybenzoic acid (4) are synthesized by a new synthetic route and studied by X-ray crystallography. Compound 2 crystallizes in the monoclinic system, P2₁/n space group, a = 5.1209(2) Å, b = 30.3429(16) Å, c = 5.9153(3) Å, β = 96.725(3)°, V = 912.81(8) ų, Z = 4. Compound 4 crystallizes in the triclinic system, P-1 space group, a = 7.3400(4) Å, b = 8.0819(3) Å, c = 15.6548(9) Å, α = 85.754(3)°, β = 84.268(2)°, γ = 70.023(3)°, V = 867.63(8) ų, Z = 4. The crystal structure of 2 comprises two crystallographically independent molecules of the compound. In the crystal structures of 2 and 4, pairs of molecules form carboxyl dimers.

Structural and photoelectric properties of low-temperature silicon microcrystalline layers are studied. The layers are obtained by a new method of electron-beam plasma produced by the electron beam interaction with the supersonic flow of initial gas mixtures. Based on the experiments and Monte Carlo calculations it is found that the dependence of the μc-Si:H layer conductivity on the degree of crystallinity of the material is described within percolation theory.

The crystallization of thin silicon carbonitride layers obtained by chemical vapor deposition from silicon organic precursors on gallium arsenide substrates at 973 K in the presence of liquid gallium drops is studied. The layers grown by the vapor-liquid-solid method are studied by IR, Raman, and energy dispersive spectroscopy, scanning electron microscopy, and X-ray diffraction using synchrotron radiation in order to determine their chemical and phase composition, crystal structure, and surface morphology. Their morphology is supposed to be associated with the formation of nuclei in a gallium drop located at the surface of the gallium arsenide substrate.

The phase and chemical composition of silicon carbonitride films obtained by plasma-enhanced chemical vapor deposition on Si(100) substrates and the same substrates covered by a layer of (Fe, Ni, Co) alloy is studied. It is shown that substrate metallization practically does not change the chemical composition of the film, but affects the ratio phases present in the film and the film nanostructure.