Ab-initio Hartree-Fock self-consistent-field calculations—An indigenous development of computer programs

A set of indigenously developed computer programs for ab-initio Hartree-Fock calculations on both closed- and open-shell molecules have been described. These programs have been written for calculations using GTO basis sets. Integral formulae have been taken from Taketaet al [8]. Structures and functions of the programs have been discussed. These programs have been extensively tested. Molecular integrals over GTO basis sets have been chosen for tests and as numerical examples in this paper. Results of calculations using very accurate minimal bases have been given for methane. Time taken for these computations in a CDC Cyber 180/840 machine has been indicated. Trends in the calculations have also been illustrated by employing 4-gaussian expansions for the STO’s and by varying the basis size for LiH and BH⁺. An erratum to this article is available at .     

Omega filter installed in the 1MV microscope of Kyushu University

A 1.25MV high-voltage electron microscope with a B-type omega filter has been successfully installed at Kyushu University. An image detection chamber has been set inside a concrete block below the ground level without changing the frame structure for anti-vibration. Nearly the same design as that for the 200kV microscope has been kept for the present omega filter except for its size. A new pre- and post-filter lens system with rotation-free imaging has been designed. Energy resolution, beam shape and stability of the filter have been measured. Some application data have been obtained to demonstrate the performance of the filter.     

A different theory of anomalous magnetic moment

The invariance of Dirac's equation under rotation has been used to obtain the wave equation for a particle interacting with an electromagnetic field. The origin of the anomalous magnetic moment of a particle has been attributed to the existence of mass due to spin. These masses for a few representative particles have been calculated. In particular these calculations give a mass of 592.074 eV for a neutrino. An operator for the spin angular velocity has been constructed and the values of spin angular velocities for the particles have also been calculated.     

Calculation of the intensity of Touschek electrons in the VEPP-4M storage ring

Formulas for calculating the intensity of intrabeam scattering of electrons in the Born approximation for the one- and two-dimensional collision models have been obtained for the nonrelativistic and relativistic cases. The Baier-Katkov-Strakhovenko two-dimensional relativistic model with Coulomb corrections has been analyzed. Formulas in the ultrarelativistic limit have been obtained using this model. Different models have been compared. The intensities of Touschek electrons and the polarization contribution have been calculated under the conditions of the detection of scattered particles at the VEPP-4M storage ring. The calculations have been compared to experimental data.     

The Hyperfine Structures of ScCl and ScF

The Fourier transform microwave spectra of gaseous ScF and ScCl have been measured in their (1)Sigma(+) ground electronic states. Transitions have been observed for ScF (J = 1-0) and for both Sc(35)Cl and Sc(37)Cl (J = 1-0 and J = 2-1) in the ground vibrational state, and for Sc(35)Cl (J = 1-0 and J = 2-1) in the first excited vibrational state. The nuclear quadrupole coupling constants of Sc and of both isotopes of Cl, the spin-rotation constants for all the nuclei and the nuclear spin-nuclear spin constants for both molecules, have been determined. From these hyperfine constants, the electronic structures of ScF and ScCl have been investigated and comparisons have been made to similar molecules. ScCl has been found to be highly ionic. For Sc(35)Cl, the equilibrium bond length has been reevaluated and the vibration frequency and dissociation energy have been estimated. A simple approach to account for the Sc quadrupole coupling constants has been shown to be flawed. Copyright 2000 Academic Press.     

Fractional Fourier plane image encryption technique using radial hilbert-, and Jigsaw transform

A new method for image encryption using integral order radial Hilbert transform (RHT) filter in the fractional Fourier transform (FRT) domain has been proposed. The technique is implemented using the popular double random phase encoding method in the fractional Fourier domain. The random phase masks (RPMs), integral orders of the RHT, fractional orders of FRT, and indices of the Jigsaw transform (JT) have been used as keys for encryption and decryption. Simulation results have been presented and the schematic representation for optical implementation has been proposed. The mean-square-error and signal-to-noise ratio between the decrypted image and the input image have been calculated for the correct as well as incorrect orders of the RHT. Effect of occlusion and noise on the performance of the proposed scheme has also been studied. The robustness of the technique has been verified against attack using partial windows of the correct random phase masks. Similar investigations have also been carried out for the chosen-, and the known-plain-text attacks.     

Nonlinear dynamics of magnetohydrodynamic flows of a heavy fluid in the shallow water approximation

The system of the magnetohydrodynamic equations for a heavy fluid has been analyzed in the shallow water approximation. All discontinuous self-similar solutions and all continuous centered self-similar solutions have been found. It has been shown that magnetogravity compression waves are broken with the formation of a magnetogravity shock wave. The initial decay discontinuity problem for the magnetohydrodynamic equations has been solved in the explicit form in the shallow water approximation. The existence of five different configurations implementing the solution of the decay of an arbitrary discontinuity has been demonstrated. The conditions necessary and sufficient for the implementation of each configuration have been found.     

Electron impact single and double ionization of halogens

The binary encounter approximation has been used for calculations of electron impact single ionization cross-sections for F, Cl, Br and I and double ionization cross-sections for Br and I. Contributions of ionization from inner shells have also been included in the calculations. Hartree-Fock momentum distribution has been used for the bound electron as far as possible. The results have been found to be in satisfactory agreement with experimental observations.     

Influence of the surface curvature of carbon nanotubes on their conductivity in the dirac approximation

A method of surface curvature of carbon nanotubes has been proposed for quantitative estimation of the longitudinal conductivity of nanotubes. A dispersion relation for the electron spectrum of single-walled carbon nanotubes has been obtained analytically. The change in the zone structure of nanotubes of various types and diameters caused by taking into account the surface curvature has been analyzed. The temperature dependence of the longitudinal component of conductivity with allowance for the surface curvature for a series of nanotubes has been calculated. The comparison with the conductivity of a plane graphene has been performed. It has been shown that, in zig-zag tubes, the correction of the conductivity for the surface curvature decreases with an increase in temperature as well as with an increase in the radius of curvature.     

Metal wave-guide to dielectric image guide transition using exponential taper

A unique metal wave guide to dielectric image guide transition has been developed using exponential taper in dielectric wave guide. The propagation characteristics have been computed theoretically and taper impedance for the different cross-sections have been evaluated, so as to match it with the metal wave guide for efficient mode conversion. Transmission loss and return loss for triangular and exponentail taper with frequency for same dimensional parameters have been measured.     

Modifying a graphene layer by a thymine or a uracil nucleobase: DFT studies

The hybridizations of a graphene layer by a thymine and a uracil nucleobase have been investigated by performing density functional theory (DFT) calculations. The isolated and hybrid structures have been firstly stabilized to reach the minimum energy and the electronic properties have been subsequently evaluated for the optimized structures. The structural and atomic scale parameters indicated that the tip of graphene is important in determining the properties of new hybrids. Moreover, different effects of thymine and uracil nucleobases have been identified in the hybrid structures. Quadrupole coupling constants have been evaluated to characterize the atomic scale properties, in which the most notable effects of hybridizations have been observed for the atoms close to the linking regions whereas negligible effects have been seen for other atoms.     

On hydromagnetic turbulent shear flow between moving parallel planes

Hydromagnetic turbulent shear flow of viscous, incompressible, electrically conducting fluid between two infinite uniformly porous moving parallel planes in the presence of axial and transverse magnetic field has been studied by the semi-empirical method. The expressions for the mean distributions for velocity and magnetic field for turbulent shear flow have been obtained for both the cases. As particular cases, the results have been obtained if the planes are fixed. The solutions obtained when the magnetic field is axial have been shown graphically for turbulent and laminar flows.     

Thermodynamic and kinetic considerations of nucleation and stabilization of acoustic cavitation bubbles in water

Qualitative explanation for a homogeneous nucleation of acoustic cavitation bubbles in the incompressible liquid water with simple phenomenological approach has been provided via the concept of the desorbtion of the dissolved gas and the vaporization of local liquid molecules. The liquid medium has been viewed as an ensemble of lattice structures. Validity of the lattice structure approach against the Brownian motion of molecules in the liquid state has been discussed. Criterion based on probability for nucleus formation has been defined for the vaporization of local liquid molecules. Energy need for the enthalpy of vaporization has been considered as an energy criterion for the formation of a vaporous nucleus. Sound energy, thermal energy of the liquid bulk (Joule-Thomson effect) and free energy of activation, which is associated with water molecules in the liquid state (Brownian motion) as per the modified Eyring's kinetic theory of liquid are considered as possible sources for the enthalpy of vaporization of water molecules forming a single unit lattice. The classical nucleation theory has then been considered for expressing further growth of the vaporous nucleus against the surface energy barrier. Effect of liquid property (temperature), and effect of an acoustic parameter (frequency) on an acoustic cavitation threshold pressure have been discussed. Kinetics of nucleation has been considered.     

Fully three-dimensional accurate modeling of scattering loss in optical waveguides

Scattering loss in high-index-contrast optical waveguides has been modeled by a rigorous 3D numerical algorithm based on volume current method. The electromagnetic field generated by the wire current distribution simulating sidewalls roughness has been calculated by 3D finite element method. The developed modeling technique does not introduce any approximation in radiated power estimation. Numerical results obtained by our model have been compared with some experimental results reported in literature for four typical sub-micrometer high-index-contrast waveguides realized by different technologies and a very good agreement (relative error less than 3%) has been demonstrated. Closed-form expressions for scattering loss in low-index-contrast waveguides have been also derived and discussed. Developed modeling technique has been compared with other three-dimensional algorithms for scattering loss estimation and its advantages in terms of accuracy, computation time and generality have been pointed out. Scattering loss dependence on the parameters of the roughness distribution has been finally discussed.     

Behavioral therapy for spasmodic dysphonia

This paper presents a general schema for classifying treatment approaches for both functional and organic voice disorders. It's use is illustrated by a review of treatments for Spasmodic Dysphonia. Most behavioral approaches have been found to be unsuccessful except for mild cases. Inhalation speech as a compensatory technique has been reported as somewhat successful for those mild/moderate cases for whom medical/surgical treatment has not been available. The fact that organic treatment levels have been more successful in the treatment of Spasmodic Dysphonia may lend support to an organic etiology     

Evolution of a vortex in gas-discharge plasma with allowance for gas compressibility

The dynamics of a vortex tube in a compressible medium with the Rayleigh energy release mechanism has been considered theoretically. The analytic theory of this phenomenon is constructed and various approximations have been considered. The range of applicability conditions for the vortex formation theory has been extended substantially. It has been shown based on the model of a plasma as a Rayleigh medium that, for a certain relative orientation of the vortex axis and the electric field vector at an air pressure of tens of Torr, a vortex tube in the glow discharge plasma is destroyed over time intervals on the order of hundredths of a second. It has been found that allowance for the compressibility leads to an increase in the rate of vortex destruction. For this medium, the time dependences of the tangential velocity in a vortex tube have been calculated for various initial parameters. The similarity rules for the given phenomena and the universal dependence of the vortex tube dynamics have been obtained.     

Scaling procedure for aes investigations of thin layer growth

Expressions for the substrate and adsorbate Auger signals have been derived, taking into consideration the differences in the values of backscattering factors for consecutive monolayers of the adsorbate. It has been shown that the analysis of changes of the layer Auger line width enables one to obtain additional information concerning the details of the layer growth process. The possibility of application of such an analysis has been proved by the use of results of numerical calculations. The approximate relation for the relative backscattering factors of the consecutive monolayers of the layer has been also derived. A method has been proposed for obtaining values of electron attenuation factors for the substrate and layer materials, as well as for obtaining values of relative backscattering factors.     

Use of the quadratic Stark effect to determine the concentration of charged particles in a plasma from the broadening of lithium and sodium lines

The Stark constants for the quadratic Stark effect have been calculated for a number of spectral lines of sodium and lithium atoms. To evaluate the contours of the spectral lines, the nonstationary collision theory has been used for electron broadening, and Holtsmark's theory for ionic interactions. Satisfactory agreement with experimental data has been obtained. The concentration of the charged particles has been measured in a dc arc.     

Pressure broadening of ammonia lines in the 6475åband at room and low temperatures

Measurements of pressure broadened half-widths have been performed for four ammonia vibration-rotation lines in the 6475Åband. Self-, hydrogen- and helium-broadening have been measured over a temperature range of 175–295 K. Pressure broadening coefficients and temperature dependence indices have been obtained for each line and broadening gas. A rotational quantum number dependence for the line width has been observed for all broadening gases studied.     

Simulation of the graphite–diamond transition in an isentropic process

An equation of state for graphite and diamond has been derived in wide density and temperature ranges. A set of equations for the graphite–diamond phase transition has been presented. Hugoniots for graphite and diamond have been calculated. Numerical simulation data for the graphite–diamond transition in the isentropic compression process using a metallic z-pinch with diamond saving have been reported.