Theoretical studies on the SiC radical: electronic structure, spectroscopy and spin-orbit couplings

The potential energy curves (PECs) of twenty-five ??-S states and twenty ?? states generated from eight ??-S states of the SiC radical are calculated by using an ab initio quantum chemical method. The PEC calculations are performed for internuclear separations from 0.10 to 1.00 nm using the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction (MRCI) approach in combination with a correlation-consistent aug-cc-pV6Z basis set. To improve the quality of the PECs, core-valence correlation and relativistic corrections are included. Core-valence correlations are included using a cc-pCVTZ basis set. Relativistic corrections are calculated using the third-order Douglas-Kroll Hamiltonian approximation at the level of cc-pV5Z basis set. The spin-orbit coupling effect is accounted for by the Breit-Pauli Hamiltonian in combination with the aug-cc-pVTZ basis set. To obtain more reliable results, the PECs determined by the MRCI calculations are corrected for size-extensivity errors by means of the Davidson modification. The PECs are extrapolated to the complete basis set (CBS) limit by the total-energy extrapolation scheme. The spectroscopic parameters are obtained by fitting the vibrational levels, which are calculated by solving the ro-vibrational Schr?dinger equation using the Numerov??s method. The spectroscopic results are compared with those reported in the literature. Excellent agreement has been found between the present results and the measurements. The vibrational manifolds of the first 30 vibrational states are calculated for each electronic state of the non-rotating radical. Comparison with the measurements demonstrates that the present results are accurate. The spectroscopic parameters and the molecular constants reported here are expected to be reliable predicted results.     

Electron capture in the collision of a proton with a hydrogen atom

Electron capture in the collision of a proton with a hydrogen atom is investigated. The probability of electron capture is calculated from first principles by the direct solving of the three-dimensional nonstationary Schr?dinger equation. The dependence of the probability of electron capture by a proton on the proton??s velocity and impact parameter is obtained and analyzed thanks to highly efficient computations with the use of graphic processing units.     

First-principles investigation of the phonon spectrum of β-GaS

This paper presents the results of the first-principles density functional theory calculation of the phonon spectrum of the ??-GaS semiconductor with a layered structure. The elastic constants and velocities of sound along and across the layers of the ??-GaS semiconductor have been determined. Investigation of the equilibrium structure and the phonon spectrum of the (0001) surface of the ??-GaS crystals has demonstrated that the bulk and surface structural and dynamical properties of these crystals differ only slightly. The calculated frequencies and symmetries of phonon modes at the center of the Brillouin zone of the semiconductor are in satisfactory agreement with the experimental data obtained from the Raman and infrared spectra.     

Dimensional dependences of the interfacial tension at a solid—liquid interface and the melting temperature of metal nanoparticles

New coordinating relationships are obtained for the dimensional dependences of melting temperature T(r) and interfacial tension ?? _SL (r) of a solid spherical nanoparticle at the boundary with its own melt. The Thomson formula for T(r) and the Tolman formula for ?? _SL (r) follow from the expressions obtained at large radii of curvature. Numerical calculations are performed for metals. Results from calculations on the dimensional dependences of the melting temperature for Pt, Au, and Al that conform fairly well with experimental data are given as examples.     

Potential in the “Clearance” of torus: Development on spherical functions

The method of solution of the Dirichlet problem for potentials of volume bodies with torus topology when the boundary conditions are set in the form of a series on spherical harmonics on pieces of two spherical surfaces is developed. The problem representation of an exterior potential homogeneous gravitating (or charged by static electric charge) circular torus out of a substance in a special (??intermediate??) spherical zone is presented and solved. The solution is received in the form of a combination of the Laplace series on even positive and odd negative degrees of the radius-vector of a test point. Coefficients of this series are received in a final analytical form. The general member of the series at the limit of big n tends to zero so the series converges fast and the radius of convergence are defined by torus geometry. The specified solution meets a gap in the theory, connecting together earlier discovered by us, two expansions in the Laplace series of a torus potential in ??interior?? and ??exterior?? spherical space zones. Thus, it is proved that it is possible to present the torus potential by power rows in all free space from the substance. For control of results by means of the obtained series, equipotential surfaces of the torus were calculated.     

Analysis of the Λb → Λ?+?? transition in the SM4 using form factors from full QCD

Using the responsible form factors calculated via full QCD, we analyze the ?? _b ?? ???⁺?^? transition in the standard model containing fourth-generation quarks (SM4). We discuss the effects of the presence of the t?? fourth-family quark on related observables like branching ratio, forward-backward asymmetry, baryon polarization as well as double-lepton polarization asymmetries. We also compare our results with those obtained in the SM as well as with predictions of the SM4 but using form factors calculated within heavy-quark effective theory. The obtained results on the branching ratio indicate that the ? transition is more probable in full QCD comparing to the heavy-quark effective theory. It is also shown that the results on all considered observables in the SM4 deviate considerably from the SM predictions when m _t?? ?? 400 GeV.     

On the resistance of relativistic quantum cryptography in open space at finite resources

The security of keys for the basic nonrelativistic BB84 protocol has been examined for more than 15 years. A simple proof of security for the case of a single-photon source of quantum states and finite sequences has been only recently obtained using entropy uncertainty relations. However, the existing sources of states are not strictly single-photon. Since sources are not single-photon and losses in a quantum channel??open space??are not a priori known and vary, nonrelativistic quantum cryptographic systems in open space cannot guarantee the unconditional security of keys. Recently proposed relativistic quantum cryptography removes fundamental constraints associated with non-single-photon sources and losses in open space. The resistance of a fundamentally new family of protocols for relativistic quantum key distribution through open space has been analyzed for the real situation with finite lengths of transmitted sequences of quantum states. This system is stable with real sources of non-single-photon states (weakened laser radiation) and arbitrary losses in open space.     

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给出了EAST极向场磁体电源失超保护系统的设计方案,描述了两种失超保护开关——直流快速开关和爆炸开关采用的两级换流结构的设计和工作原理,分析了这种结构在换流过程中的规律,该结构有效地解决了开关开断直流大电流的难点。通过模拟实验证明了该失超保护系统满足设计要求。     

Phenyl substituted Mg porphyrazines: The effect of annulation of a chalcogen-containing heterocycle on the spectral-luminescent properties

We have performed complex experimental and theoretical investigations of the spectral-luminescent properties and electronic structure of new phthalocyanine analogs, Mg octaphenylporphyrazine and its derivatives with an annulated thiadiazole or selenadiazole ring instead of two phenyl groups. Fluorescence characteristics have been determined at 293 and 77 K: emission, excitation, and fluorescence polarization spectra; fluorescence quantum yield ?? _F , and lifetime ?? _F . Annulation of a five-membered chalcogen-containing heterocycle leads to splitting of the long-wavelength absorption band Q(0-0) and to the bathochromic shift of its longest wavelength component Q _x (0-0), which increase upon passage from S to Se. At the same time, the fluorescence quantum yield ?? _F and lifetime ?? _F decrease, which is related to the intramolecular heavy-atom effect. The geometric structure of the ground state of the Mg porphyrazine molecules has been determined based on the density functional theory (DFT), and excited electronic states have been calculated with modified parametrization of the INDO/S method, INDO/Sm. Semiquantitatively, the calculated level positions of the lowest Q states and spectral shifts of Mg octaphenylporphyrazine and S-derivative agree with experimental data. For the range of the Soret band, calculated transition energies and their intensity distributions substantially depend on the dihedral angle ?? between a phenyl ring and porphyrazine macrocycle. We show that, based on calculations at the angle ?? = 60°, bands in the observed absorption spectra can be assigned with an accuracy of ??2000 cm^?1.     

Fluctuation limitations on the voxel minimal size at laser nanopolymerization

Laser (or two-photon) nanopolymerization is an effective way of producing 3D polymeric submicron structures. The mainstream in developing this technology is improvement of the spatial resolution of nano-objects. Fluctuation-induced inhomogeneities are studied as the main physical reason limiting the spatial resolution of polymeric structures obtained by nanopolymerization. Typically, complex polymeric structures have the form of a raster composed of many elements, voxels, about 100 nm across. Monte Carlo simulation of a spherically symmetric polymeric voxel is carried out. It is shown that, when the voxel size becomes less than critical, the position and size of a voxel vary from realization to realization (become irreproducible). This effect is attributed to the disappearance of the voxel??s core??part of a voxel that has macroscopic properties. Irreproducible formation of the single voxels may lead to distortions of the fine features of complex microstructures and, hence, to a deterioration of the spatial resolution. Estimates are made of the minimal size of voxels that can be reproducibly produced in real laser experiments.     

Treatment of the positron-hydrogen system in hyperspherical coordinates

The proton-electron-positron system has been treated within the frame of hyperspherical coordinates. Adiabatic potentials and coupling matrix elements which depend on the electron-positron mean-square radius have been obtained forS-states. From these data we have calculated elastic positron-hydrogen scattering phase shifts. No stable ground state and no resonance below the threshold for positronium formation in the ground state has been found. Our investigation however predicts a resonance slightly below the threshold forH(n=2). Its total binding energy obtained in this work isE ₀??0.128506 a.u.     

Mechanism of pion production in αp scattering at 1 GeV/nucleon

An analysis of the experimental data on one-pion and two-pion production in the p(??, ????)X reaction studied in a semi-exclusive experiment at an energy of E _?? = 4.2 GeV has been performed. The obtained results demonstrate that the inelastic ??-particle scattering on the proton at the energy of the experiment proceeds either through excitation and decay of the ?? resonance in the projectile ?? particle, or through excitation in the target proton of the Roper resonance, which decays into a nucleon and a pion, or a nucleon and a ?? meson??a system of two pions in the isospin I = 0, S-wave state.     

Unquenching the Quark Model

The formalism for a new generation of unquenched quark models for baryons in which the effects of quark?Cantiquark pairs are taken into account in an explicit form via a microscopic, QCD-inspired, quark?Cantiquark creation mechanism, is presented. As an application the quark?Cantiquark contribution to the spin of the proton and the ??⁺ is discussed. Finally the strangeness radius of the ??⁺ in the closure limit is calculated.     

Magnetism of a relativistic degenerate electron gas in a strong magnetic field

The magnetization and magnetic susceptibility of a degenerate electron gas in a strong magnetic field in which electrons are located on the ground Landau level and the electron gas has the properties of a nonlinear paramagnet have been calculated. The paradoxical properties of the electron gas under these conditions??a decrease in the magnetization with the field and an increase in the magnetization with the temperature??have been revealed. It has been shown that matter under the corresponding conditions of neutron stars is a paramagnet with a magnetic susceptibility of ?? ?? 0.001.     

Statistical derivation of basic equations of diffusional kinetics in alloys with application to the description of diffusion of carbon in austenite

Basic equations of diffusional kinetics in alloys are statistically derived using the master equation approach. To describe diffusional transformations in substitution alloys, we derive the ??quasi-equilibrium?? kinetic equation that generalizes its earlier versions by taking possible ??interaction renormalization?? effects into account. For the interstitial alloys Me-X, we derive an explicit expression for the diffusivity D of an interstitial atom X. This expression notably differs from those used in previous phenomenological treatments. This microscopic expression for D is applied to describe the diffusion of carbon in austenite based on some simple models of carbon-carbon interaction. The results obtained enable us to make certain conclusions about the real form of these interactions and about the scale of the ??transition state entropy?? for diffusion of carbon in austenite.     

Optical-pyrometric diagnostics of the state of silicon during nanopulsed laser irradiation

The dynamics of the reflectivity at ?? = 0.53 ??m and the IR radiation of silicon in the wavelength range 0.9?C1.2 ??m is studied under the action of nanosecond ruby laser radiation pulses. When radiation energy density W is lower than the threshold of laser-induced melting of the surface of a semiconductor crystal, the major contribution to the IR radiation emitted by this crystal is made by edge photoluminescence. As the melting threshold is exceeded, the nanosecond dynamics of the detected IR radiation changes from photoluminescence to the thermal radiation of the forming Si phase melt with a high reflectivity. The results of pyrometric measurements of the peak melt surface temperature as a function of W obtained at an effective wavelength ?? _e = 1.04 ??m of the detected IR radiation agree with the data of analogous measurements performed at ?? _e = 0.53 and 0.86 ??m.     

Adiabatic description of impenetrable particles in an infinitely deep potential well

In the framework of adiabatic approximation the energy spectrum and wave functions of two impenetrable particles in an infinitely deep potential well are considered for two cases of approximation of the effective confining potential of the ??slow?? subsystem. In case of the quadraticterm approximation the obtained energy spectrum is equidistant. The probability distribution in the range of ??fast?? particle has a symmetric shape while that in the range of the ??slow?? particle is asymmetric and the peak of localization of the system in its ground state is shifted towards the ??fast?? particle. In the first excited state the center of the probability distribution of the ??slow?? particle is shifted towards the impenetrable wall.     

ICP-MS determination of lead isotope ratios in legal and counterfeit cigarette tobacco samples

A method for the determination of Pb isotope ratios (IR) in cigarette tobacco by quadrupole inductively coupled plasma mass spectrometry (Q-ICP-MS) has been developed and applied to tobacco samples from genuine and counterfeit cigarettes obtained in the USA. The IR 2??Pb/2??Pb, (208)Pb/2??Pb, 2??Pb/2??Pb, 2??Pb/2??Pb and 2??Pb/2??Pb were measured using a Q-ICP-MS instrument. Two certified reference materials, grown in the USA and Bulgaria, were also analysed for comparison with the tobacco samples, as were tobacco samples from cigarettes obtained in Pakistan and China. The precision of the results was sufficient to distinguish between the counterfeit and genuine USA cigarettes. All of the genuine cigarettes and both reference materials, grown in different regions, were statistically distinct based on the measured ratios. The counterfeit cigarettes were indistinguishable from the reference material grown in Bulgaria. The technique shows promise as a method for identifying counterfeit cigarettes, possibly determining the source region.     

The formation of correlated states and the increase in barrier transparency at a low particle energy in nonstationary systems with damping and fluctuations

We consider peculiarities in the formation of a coherent correlated state (CCS) of a particle in a periodically modulated harmonic oscillator with damping for various types of stochastic perturbation. It is shown that in the absence of stochastic perturbation, an optimal relation exists between the damping parameter (damping coefficient) and the modulation depth, for which the ??extrinsic?? characteristics of the oscillator (amplitudes of ??classical?? oscillation and the momentum of a particle) remain unchanged, while the correlation coefficient rapidly increases from |r| = 0 to |r|_max ?? 1; this corresponds to a completely correlated coherent state. Under nonoptimal conditions, the formation of the CCS with a simultaneous increase in is accompanied by damping or excitation of the oscillator. It is shown that for a certain relation between the damping coefficient and the modulation depth, the presence of a stochastic external force acting on the nonstationary oscillator does not prevent the formation of a CCS with |r|_max ?? 1. A fundamentally different effect is observed under a stochastic influence on the nonstationary frequency of the oscillator; this effect always limits the value of |r| at a level |r|_max < 1; a CCR cannot be formed with an unlimited increase in its intensity, and |r|_max ?? 0. The influence of the CCS formation on the averaged probability ??D?? of the tunnel effect (transparency of the potential barrier) is considered for a particle in an oscillator with damping both in the absence and in the presence of a stochastic force. It is shown using a specific example that complete clearing of the potential barrier and the increase in the barrier transparency from the initial value ??D _r=0?? = 10^?80 to ??D?? ?? 1 can occur over a comparatively short time interval in both these cases. These effects can be used to obtain highly efficient nuclear fusion at a low energy of interacting particles.