British Library Electronic Table of Contents (United Kingdom)

In this Letter, we present Quantum Mechanics/Molecular Mechanics (QM/MM) calculations on molecules containing a 2-deoxycytidine-3prime-monophosphate moiety (3prime-dCMPH). In particular, we examine the effect that including neighbouring nucleotides at the Molecular Mechanic (MM) level has on the calculated electron affinities and on the energetic barriers of the C3prime-O3prime bond cleavage. Our results demonstrate that the surrounding nucleotides relocate the excess electron from the p* orbital of the base to a diffuse phosphate-centred orbital, leading to the formation of a dipole-bound anion state. Both the electron affinities and the activation energy of C3prime-O3prime bond cleavage are strongly increased.

Energy Technology Data Exchange (ETDEWEB)

The electron affinities of indium and thallium were measured in separate experiments using the laser-photodetachment electron spectroscopy technique. The measurements were performed at the University of Nevada, Reno. Negative ion beams of both indium and thallium were extracted from a cesium-sputter negative ion source, and mass analyzed using a 90{sup o} bending magnet. The negative ion beam of interest was then crossed at 90{sup o} with a photon beam from a cw 25-Watt Ar{sup +} laser. The resulting photoelectrons were energy analyzed with a 160{sup o} spherical-sector spectrometer. The electron affinity of In({sup 2}P{sub 1/2}) was determined to be 0.404 {+-} 0.009 eV and the electron affinity of thallium was determined to be 0.377 {+-} 0.013 eV. The fine-structure splittings in the ground states of the negative ions were also determined. ...

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The receptor occupancy-biological effect relationship for muscarinic receptors in guinea pig ileal smooth muscle has been studied by comparison of radioligand binding and contractile response. Muscarinic receptors in homogenates of ileal smooth muscle were labeled with (/sub 3/H)-1-Quinuclidinyl benzilate. Treatment with propylbenzilylcholine mustard (PrBCM), to inactivate irreversibly muscarinic receptors, caused a large dose dependent rightward shift of the dose-response curve to three agonistic furtrethonium derivatives with a concomitant decrease in maximal response. Using those data, the fraction of receptors remaining unoccupied (q-values) and true affinity constants (-log K/sub A/-values) were calculated. Exposure to 20 or 60 nM PrBCM for 15 minutes resulted in a 39% and a 61% reduction in specific (/sup 3/H)-1-Quinuclidinyl benzilate binding sites respectively to be compared with a 62% and a 85% decrease expected from ...

CERN Document Server

Full-Potential Electronic Structure Method

International Nuclear Information System (INIS)

Knighton et al. used a pulsed high pressure mass spectrometer to examine thermal electron detachment from C_6F_6"-. This technique had been used earlier for the measurement or detachment rate coefficients for azulene anions as a function of temperature. C_6F_6"- and c-C_4F_6"- have been studied by Datskos et al. using a pulsed drift tube. In our laboratory, we have used a flowing afterglow Langmuir probe (FALP) apparatus to measure the thermal electron detachment rate coefficient for c-C_4F_8"- ions at 375 K. We have also measured the electron attachment rate coefficient for c-C_4F_8 at 303 K and 375 K. (author).

International Nuclear Information System (INIS)

We report the implementation of positron wave function and lifetime calculations in the all-electron full-potential linearized augmented plane wave method. Calculations of lifetimes for more than 30 materials with two different forms of the enhancement factor were done and compared to prior calculations and experiment. We find that reasonable agreement with experiment can be obtained within the local density approximation when all-electron full-potential calculations are done.

Science.gov (United States)

We have investigated the stability and catalytic activity of epitaxial overlayers of rhodium on Au(111) and Pd(111). Both surfaces show a strong affinity for hydrogen. We have calculated the energy of adsorption both for a strongly and a more weakly adsorbed species; the latter is the intermediate in the hydrogen evolution reaction. Both the energy of activation for hydrogen adsorption (Volmer reaction) and hydrogen recombination (Tafel reaction) are very low, suggesting that these overlayers are excellent catalysts. PMID:21847482

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The Lagrange functions are a family of analytical, complete, and orthonormal basis sets that are suitable for efficient, accurate, real-space, order-N electronic-structure calculations. Convergence is controlled by a single monotonic parameter, the dimension of the basis set, and computational complexity is lower than that of conventional approaches. In this paper we review their construction and applications in linearscaling electronic-structure calculations.

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Progress in calculating the electron-phonon parameters of transition metals has been based on either the rigid muffin-tin approximation (RMTA) or the fitted modified tight-binding approximation (FMTBA). The RMTA has been shown to be remarkably accurate for average electron-phonon properties, but there are indications that RMTA matrix elements may be too small at low momentum transfer. An attempt is made to demonstrate these assertions concerning the accuracy of RMTA and the numerous electron-phonon calculations are placed in a broader perspective by a demonstration of how they can be used to explain the trends in the strength of the electron-phonon coupling among the transition metals and the A-15 compounds. (GHT)

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No abstract prepared.

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We present a formulation of ab initio electronic structure calculations in a finite magnetic field, which retains the simplicity and efficiency of techniques widely used in first principles molecular dynamics simulations, based on plane-wave basis sets and Fourier transforms. In addition we discuss results obtained with this method for the energy spectrum of interacting electrons in quantum wells, and for the electronic properties of dense fluid deuterium in a uniform magnetic field.

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In the previous paper, we have derived a dispersion relation for the free electron laser (FEL) gain in the exponential regime taking account the diffraction and electron`s betatron oscillation. Here, we compare the growth rates obtained by solving the dispersion relation with those obtained by simulation calculation for the waterbag and the Gaussian models for the electron`s transverse phase space distribution. The agreement is found to be good except for the limiting case where the Rayleigh length is much longer than the gain length (1-D limit). We also generalize the analysis to the case where the electron beam cross section is elliptical as is usually the case in storage rings, and derive the first-order dispersion relation.

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For over 50 years, electron beams have been an important modality for providing an accurate dose of radiation to superficial cancers and disease and for limiting the dose to underlying normal tissues and structures. This review looks at many of the important contributions of physics and dosimetry to the development and utilization of electron beam therapy, including electron treatment machines, dose specification and calibration, dose measurement, electron transport calculations, treatment and treatment-planning tools, and clinical utilization, including special procedures. Also, future changes in the practice of electron therapy resulting from challenges to its utilization and from potential future technology are discussed. (review)

International Nuclear Information System (INIS)

We report the homodyne detection of phase modulation sidebands induced on a laser beam by a coherently bunched electron beam. This provides a sensitive and nonperturbing measurement of complex Fourier time series components of the electron density. A proof-of-principle measurement of the microwave frequency component of electron density in a crossed-field device, which agrees well with a calculation of the same quantity, is reported.

International Nuclear Information System (INIS)

A major deficiency of current photon calculation methods that are based on the concept of primary and scatter separation is their inability to handle the condition of electronic disequilibrium. This deficiency is examined and it is shown that the limitation is not inherent in the algorithms themselves but is, at least in part, in the data which the algorithms use. A new concept of primary and scatter separation is developed to cover the condition of electronic disequilibrium. This new concept requires little change to the existing algorithms and only additional data are required, which are generated using Monte Carlo calculation methods. The new concept is tested using programs in the Theratronics Theraplan treatment-planning system, and two calculation examples illustrate the ability to model electron transport and also the improvement over the existing ...

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A calculation is presented of spontaneous radiation emitted by an electron beam passing through a continuously rotating quadrupole magnetic undulator. It is shown that radiation spectrum emitted in forward direction of beam propagation has four peaks, corresponding to four betatron frequencies. Utilizing the Madey theorem, a stimulated emission is calculated and presented as gain versus frequency curves, for different values of the quadrupole magnetic field. A free-electron laser operating at two or three radiation frequencies with a quadrupole magnetic wiggler is suggested.

International Nuclear Information System (INIS)

To calculate the energy band structures in semiconductors using the relativistic augmented plane wave method, atomic potential and charge density are needed, which are calculated by self-consistent method. Wave function for one electron is determined by solving the Dirac equation with the Hartree-Fock equation based on the slater's exchange potential. The results of calculation for Cu"+"1 are given. (Author).

Energy Technology Data Exchange (ETDEWEB)

The linear integral equation based computer code (RON: Roger Oleg Nikolai), which was recently developed at Argonne National Laboratory, was used to calculate the self-amplified spontaneous emission (SASE) performance of the free-electron laser (FEL) being built at Argonne. Signal growth calculations under different conditions are used for estimating tolerances of actual design parameters. The radiation characteristics are discussed, and calculations using an ideal undulator magnetic field and a real measured magnetic field will be compared and discussed.

Energy Technology Data Exchange (ETDEWEB)

Positron annihilation experiments on Fe-Cu model dilute alloys of nuclear reactor pressure vessel (RPV) steels have been performed after neutron irradiation in JMTR. Nanovoids whose inner surfaces were covered by Cu atoms were clearly observed. The nanovoids transformed to ultrafine Cu precipitates by dissociating their vacancies after annealing at around 400degC. The nanovoids and the ultrafine Cu precipitates are strongly suggested to be responsible for irradiation-induced embrittlement of RPV steels. Effects of Ni, Mn and P addition on the nanovoid and Cu precipitate formations were also studied. The nanovoid formation was enhanced by Ni and P, but suppressed by Mn. The Cu precipitates after annealing around 400degC were almost free from these doping elements and hence were pure Cu in the chemical composition. Furthermore the Fermi surface of the 'embedded' Cu precipitates with a body centered cubic crystal structure was obtained from two dimensional angular ...

International Nuclear Information System (INIS)

The energy bands and the nature of the conduction electrons have been studied for two intermetallic compounds of dysprosium, i.e, DyZn and DyRh, following the self-consistent augmented-plane-wave (APW) method. The convergence of energy was found to be rapid for DyZn because the shell of 3d"1"0 electrons for Zn lies below the conduction band. The Fermi energies (E/sub F/) have been calculated to be 0.421 and 0.477 Ry for DyZn and DyRh, respectively. The densities and the numbers of conduction electrons inside and outside the APW spheres in each of these compounds are calculated, and it is shown that the character of conduction electrons inside the APW sphere of Dy is predominantly of d type. In order to see the accuracy of these results, self-consistent calculations were done for DyZn for different choices of the exchange potentials, and the ...

International Nuclear Information System (INIS)

Energy deposition process by relativistic fast electrons produced by ultra-intense laser pulses is discussed. The process is calculated with a two dimensional Fokker-Planck simulation code including binary and collective collisions coupled with electromagnetic field. We focused on Velocity Distribution Function (VDF) dependence in the simulation. The results show that the spread angle of the fast electrons distribution affects energy deposition area and deposited energy is concentrated in the vicinity of the propagation axis of the fast electrons. It may be also suggested that self-pinch effect of a fast electron beam causes large deposition energy. (author)

Energy Technology Data Exchange (ETDEWEB)

The electron scattering form factor for excitation of the 1/sup +/ state of /sup 88/Sr at 3.486 MeV has been calculated in the quasiparticle random phase approximation (QRPA). The disagreement between the data and restricted shell-model calculations can be explained in terms of the pairing correlations introduced by the QRPA; no ..delta..-h admixtures are required.

Energy Technology Data Exchange (ETDEWEB)

Calculations of total and angle-differential excitation cross sections for the electron impact excitation of lithium-like iron were performed with the R-matrix formulation. The alignments of the excited states 1s{sup 2}np {sup 2}P{sub 3/2} are also presented for n=3 and 4 along with the angular photon distribution from these states to the ground state. Relativistic effects were included in the present calculations by the Breit-Pauli Hamiltonian.

Energy Technology Data Exchange (ETDEWEB)

3d occupation numbers of the transition elements corresponding to various types of atomic configurations are calculated by means of the linear muffin-tin orbital (LMTO) method. This data is used with the multiconfiguration Dirac-Fock (MCDF) X-ray intensity ratios to estimate the electron populations of the 3d metals in alloys.

International Nuclear Information System (INIS)

Fermi radii and velocities are determined by deconvoluting de Haas-van Alphen data. Comparison of these data with accurate augmented-plane-wave band-structure results establishes the reliability of the augmented-plane-wave calculations and allows a determination of the anisotropic many-body enhancement factor lambda(k). The Fermi-surface average of 1.33 suggests a large electron-electron contribution. Our anisotropic lambda(k) porvides a detailed test and guide for model calculations of many-body enhancement.

UK PubMed Central (United Kingdom)

Nutrient transport affinities of nutrient-starved microbial populations were measured as initial slopes of plots of limiting-nutrient transport rates versus extracellular limiting-nutrient concentrations....Full Text Available

Energy Technology Data Exchange (ETDEWEB)

This paper presents fundamental researches based on the electronic structure calculations and X absorption spectroscopy, allowing the knowledge on nuclear fuels at an atomic scale. They bring a better understanding of these material behavior to accurate the macroscopic simulation. The calculation methods, the experimental techniques of validation and the ab initio calculations results are detailed. (A.L.B.)

International Nuclear Information System (INIS)

The electronic structures of the set of molecular clusters of dielectric oxide crystals AWO4 (A = Pb, Cd, Zn), the sizes of which increase sequentially are ab-initio calculated by the Restricted Hartree-Fock (RHF) method. The results of calculations of molecular orbitals and energy dependences of partial densities of electronic states of different clusters are compared each to other and to experimental data. It is found that calculated electronic structures of the tungstate groups and cations which are surrounded in cluster by certain number of the nearest neighbor atoms of the crystals quite well represent the experimentally obtained value of the forbidden gap of corresponding AWO4 crystal. (authors)

International Nuclear Information System (INIS)

We have performed ab initio calculations on a wide range of small molecules, demonstrating the accuracy and flexibility of an alternative method for calculating the electronic structure of molecules, solids, and surfaces. It is based on the local-density approximation (LDA) for exchange and correlation and the nonlinear augmented-plane-wave method. Very accurate atomic forces are obtained directly. This allows for implementation of Car-Parrinello-like techniques to determine simultaneously the self-consistent electron wave functions and the equilibrium atomic positions within an iterative scheme. We find excellent agreement with the best existing LDA-based calculations and remarkable agreement with experiment for the equilibrium geometries, vibrational frequencies, and dipole moments of a wide variety of molecules, including strongly bound homopolar and polar molecules, ...

British Library Electronic Table of Contents (United Kingdom)

In order to obtain the electronic structure of leucine (Leu) in aqueous solution, we studied three systems: Leu+7H2O, Leu+8H2O and Leu+9H2O. The results indicated that the system Leu+8H2O was the only choice which was both acceptable and doable: its computational effort was affordable, and it could simulate a main part of the solvent effect on the electronic structure of Leu in solution. Based on the system Leu+8H2O, all-electron, ab initio calculations were performed to construct an equivalent potential of water for the electronic structure of Leu with dipoles. The results showed that the main effect of water on the electronic structure of Leu was raising the occupied states about 0.0824 Ry on average, and broadening the energy gap by 11%. The water effect on the electronic structure of L...

International Nuclear Information System (INIS)

The self-consistent relativistic linearized-augmented-plane-wave method is applied to local-density calculation of electronic structure of TmS. It is found that thulium monosulphide is a compound with a trivalent state of thulium. The influence of spin-orbital interaction is shown for different symmetry states of electrons. Calculated densities of states are used for the estimation of the electron-phonon coupling constant. And in conclusion it is shown that TmS is a high temperature Kondo-like system. (author).

Energy Technology Data Exchange (ETDEWEB)

Self-consistent electronic structure calculations have been performed on two compositions of scandium sulfide ScS and Sc/sub 3/S/sub 4/. The results of the calculation of ScS are similar to those obtained for other transition metal chalcogenides and are in excellent agreement with heat capacity and reflectance measurements as well as UPS experiments. The calculation of the defect structure indicates the creation of sulfur p nonbonding states in metal-deficient ScS. The valency of the metal ions remains unchanged upon the creation of vacancies.

International Nuclear Information System (INIS)

Calculations of the Compton profiles for the transition metals Ta and W are performed, using electron wave functions obtained from self-consistent augmented plane wave (APW) band structure calculations within the local density formalism of Hedin-Lundqvist. Relativistic effects are included except for the spin-orbit interaction. The observed structures of the Compton profiles in these metals are understood in terms of the topology of their Fermi surfaces. (author).

International Nuclear Information System (INIS)

This paper reports on the electron current to a Langmuir probe in a moving high-pressure plasma. The plasma is an atmospheric-pressure propane flame, and the probe's speed relative to the plasma is varied from 10 to 30 ms"-"1. The current is linearly dependent on the speed and appears to be comprised of two components - one driven by diffusion and the other by convection. A model is devised which can be used to measure the electron density. By comparing the density computed from this model to that measured from the ion current, it has been possible to measure the electron mobility in the flame gases. The value obtained here is in good agreement with theoretical calculations found in the literature.

International Nuclear Information System (INIS)

Absolute, cascade-free excitation cross sections in an ion have been measured for the resonance "2S#->#"2P transition in Zn"+ using electron-energy-loss and merged electron-ion beams methods. Measurements were carried out at electron energies of below threshold to 6 times threshold. Comparisons are made with 2-, 5-, and 15-state close-coupling and distorted-wave theories. There is good agreement between experiment and the 15-state close-coupling cross sections over the energy range of the calculations.

Energy Technology Data Exchange (ETDEWEB)

A technique capable of measuring the electron energy fluence spectra in a scattering medium was designed. These measurements were performed by setting a bremsstrahlung conversion target on the surface of a phantom, at an intermediate depth, and at a depth equal to electron mean range. The bremsstrahlung produced by the deceleration of electrons in the target was passed through an air channel in the phantom and passed forward by a pinhole collimator into a Na(Tl) detector. The measured pulse height data were unfolded to correct for the distortion of the spectrometer system by using the FORIST unfolding code. The unfolded bremsstrahlung spectra represent the electron energy fluence spectra convolution with the bremsstrahlung produced in the target. To generate the electron energy fluence spectra, the unfolded bremsstrahlung spectra were deconvoluted by using the MAZE2 unfolding code. ...

DEFF Research Database (Denmark)

The temporal development of the effect of THIP (4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-3-ol) on the ultrastructure composition and GABA receptor expression in cerebellar granule cells was investigated by quantitative electron microscopy (morphometric analysis) and GABA binding assays. It was found that the cytoplasmic density of smooth endoplasmic reticulum was decreased, while the cytoplasmic density of rough endoplasmic reticulum, Golgi apparatus, vesicles and coated vesicles was greatly enhanced after exposure of the cells to THIP (150 microM) for only 1 hr. In cerebellar granule cells exposed to THIP (150 microM) for 3 hr low affinity GABA receptors were induced. These findings show that the effect of THIP on the ultrastructure composition and GABA receptor expression in cultured cerebellar granule cells may be interrelated and moreover it is likely that the turn-over of GABA receptors is extremely fast.

International Nuclear Information System (INIS)

Previous work showed that ["3H]p-azidopuromycin photoaffinity labeled 70 S Escherichia coli ribosomes and that photoincorporation into 50 S subunit proteins was in the order L23 greater than L18/22 greater than L15. In the present work the authors report on immunoelectron microscopic studies of the complexes formed by p-azidopuromycin-modified 50 S subunits with antibodies to the N6,N6-dimethyladenosine moiety of the antibiotic. The p-azidopuromycin-modified 50 S subunits appear to be identical to unmodified control subunits in electron micrographs. Complexes of modified subunits with antibodies to the N6,N6-dimethyladenosine moiety of p-azidopuromycin were visualized in micrographs. Two regions of p-azidopuromycin photoincorporation were identified. The primary site, seen in about 75% of the complexes, is between the central protuberance and small projection, on the side away from the L7/L12 arm, in a region thought to contain the peptidyltransferase center. The ...

Energy Technology Data Exchange (ETDEWEB)

The Holifield Radioactive Ion Beam Facility (HRIBF) now under construction at the Oak Ridge National Laboratory will use the 25-MV tandem accelerator for the acceleration of radioactive ion beams to energies appropriate for research in nuclear physics; negative ion beams are, therefore, required for injection into the tandem accelerator. Because charge exchange is an efficient means for converting initially positive ion beams to negative ion beams, both positive and negative ion sources are viable options for use at the facility; the choice of the type of ion source will depend on the overall efficiency for generating the radioactive species of interest. A high-temperature version of the CERN-ISOLDE positive ion source has been selected and a modified version of the source designed and fabricated for initial use at the HRIBF because of its low emittance, relatively high ionization efficiencies and species versatility, and because it has been engineered for remote installation, removal ...

International Nuclear Information System (INIS)

A merged-beams electron-energy-loss technique is described, by which absolute cross sections can be measured for near-threshold electron-impact excitation of multipy charged ions. Results are reported here for absolute total electron-impact excitation cross sections for the O"5"+(2s#->#2p) transition from below threshold to 1.6 eV above threshold. The experimental data are in good agremeent with a seven-state close-coupling calculation throughout the energy range of the experiment. Results agree with calculations showing that more than 90% of the electrons causing excitation are ejected in the backward direction in the center-of-mass frame. This backscattering is shown in both quantum-mechanical and semiclassical calculations. Evidence is observed for high-lying metastable autoionizing states with a lifetime of approximately 0.9 #mu#s ...

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This revised edition discusses a large number of renewable energy systems. Future trends are outlined. Economic efficiency calculations are explained and analyzed. Many exemplary calculations and graphical representations illustrate the various technologies and methods of calculation. This standard book addresses university students, scientists and engineers in research and industry. The accompanying DVD is one of the most extensive compilations of demo programs and full versions for simulation of renewable energy systems, all illustrations of the book in electronic format, additional text and a user-friendly navigation aid. (orig.)

Energy Technology Data Exchange (ETDEWEB)

The Kernel Polynomial Method (KPM) has been successfully applied to tight-binding electronic structure calculations as an O(N) method. Here the authors extend this method to nonorthogonal basis sets with a sparse overlap matrix S and a sparse Hamiltonian H. Since the KPM method utilizes matrix vector multiplications it is necessary to apply S{sup {minus}1}H onto a vector. The multiplication of S{sup {minus}1} is performed using a preconditioned conjugate gradient method and does not involve the explicit inversion of S. Hence the method scales the same way as the original KPM method, i.e. O(N), although there is an overhead due to the additional conjugate gradient part. The authors show an application of this method to defects in a titanate/platinum interface and to a large scale electronic structure calculation of amorphous diamond.

Energy Technology Data Exchange (ETDEWEB)

A first-principles quasiparticle approach to the electronic excitation energies in crystals and at surfaces is described. The quasiparticle energies are calculated within the GW approximation for comparison with photoemission and other spectroscopic experiments. Applications of the method to bulk semiconductors and the Si(111)2[times]l, Ge(111)2[times]l. and H/Si(III) surfaces are presented. In both cases, significant self-energy corrections arising from many-electron effects to the excitation energies are found. Using atomic positions from total energy minimization, the calculated excitation energies explain quantitatively the experimental spectra. This approach thus provides an ab initio means for analyzing and predicting results from spectroscopic probes.

International Nuclear Information System (INIS)

The electronic structures of BaSnO_3, BaSbO_3, and BaPbO_3, calculated using an extended general-potential linearized augmented-plane-wave method, are reported. The electronic structures of BaSnO_3 and its 6s analog BaPbO_3 are found to be very different, explaining the absence of superconductivity in the Ba(Sn,Sb)O_3 system. These differences are explained by a combination of the relativistic lowering of the 6s states and ion-size effects. Muffin-tin-approximation augmented-plane-wave calculations for BaSnO_3 are also reported and the utility of the muffin-tin approximation for this and similar materials is discussed in terms of the differences between the two sets of calculations.

Energy Technology Data Exchange (ETDEWEB)

In this report we assessed retrospectively the usefulness of Thallium-201 chloride scintigraphy for diagnosing malignant tumors of the maxillofacial region. Thallium-201 chloride scintigraphy was performed on 74 patients with malignant tumors and 8 patients with benign tumors, and a retention index was calculated from the early and delayed scintigrams (delayed accumulation ratio/ early accumulation ratio). This retention index depended on the blood flow of tumors and the affinity of tumors with Thallium-201 chloride. The retention index was large for malignant tumors (avg.: 1.05) and small for benign tumors (avg.: 0.78). Concerning the degree of malignancy (the histological type and the degree of tumor involvement), the retention index was higher in highly malignant tumors (1.20 for poorly-differentiated tumors and 1.19 for aggressive-involvement-type tumors) and lower for tumors of low malignancy (1.02 for well-differentiated tumors and 0.98 ...

International Nuclear Information System (INIS)

The electronic structure and optical properties in tetragonal ceramics PbTiO_3, are studied by using full-potential linearized augmented plane wave method in density functional theory with the generalized gradient approximation by WIEN2K package. The theoretical calculated optical properties and energy loss spectrum yield a static refractive index of 2.59 and a plasmon energy of 22.7eV for the tetragonal phase. The effective electron number at low energy saturates near 22-23eV with the value of 50 for the effective electron number. The results show a indirect band gap of 2.2eV at the I' point in the Brillouin zone. The :calculated band structure and density of states of PbTiO_3 agree with previous experimental and theoretical results.

International Nuclear Information System (INIS)

Electronic structure, volume optimization, bulk moduli, elastic constants, and frequencies of the transversal optical vibrations in LiH, NaH, KH, RbH, and CsH are calculated using the full potential augmented plane wave method, extended with local orbitals, and the full potential linearized augmented plane wave method. The obtained results show some common features in the electronic structure of these compounds, but also clear differences, which cannot be explained using simple empirical trends. The differences are particularly prominent in the electronic distributions and interactions in various crystallographic planes. In the light of these findings we have elaborated some selected experimental results and discussed several theoretical approaches frequently used for the description of various alkali hydride properties.

International Nuclear Information System (INIS)

Recent multi-configuration Hartree-Fock (MCHF) calculations of atomic hyperfine structures are reviewed. In particular, spin-polarization and relativistic effects are considered. Using a systematic active space MCHF approach, combined with large multi-reference configuration interaction (MR-CI) calculations, it is shown that hyperfine structures in many cases can be calculated very accurately. For few-electron systems, like lithium and beryllium, the remaining discrepancies between theory and experiments largely come from neglected relativistic effects, showing the necessity of fully relativistic calculations even for these systems. The physical effects of relativity on the hyperfine structure are discussed and fully relativistic multi-configuration Dirac-Fock (MCDF) calculations using the systematic active space approach are performed for lithium-like fluorine. ...

Science.gov (United States)

Geometrical structures and energetic properties for different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest singlet excited state potential energy surfaces are studied. Four t...

International Nuclear Information System (INIS)

Negative ions have attractive features as drivers for inertial confinement fusion, because they will avoid electron cloud effects, and could be efficiently photodetached to neutrals after the final focus, which could also be beneficial in heating warm dense matter targets. The halogens have large electron affinities, and thus should be able to produce high current densities of relatively robust negative ions. Recent experiments comparing chlorine beams to argon beams using the same source, extraction optics, and diagnostics have demonstrated that Cl"- beams can be produced with similar emittance to Ar"+ beams, and with about 34 the current density from the same configuration. The observed effective beam temperature of about 13eV, and the similarity of current densities show that negative halogen beams can meet the current density and emittance requirements of heavy ion fusion. The near equivalence of the Cl"- and ...

Energy Technology Data Exchange (ETDEWEB)

The performance of conjugate gradient schemes for minimizing unconstrained energy functionals in the context of electronic structure calculations is studied. The unconstrained functionals allow a straightforward application of conjugate gradients by removing the explicit orthonormality constraints on the quantum-mechanical wave functions. However, the removal of the constraints can lead to slow convergence, in particular when preconditioning is used. The convergence properties of two previously suggested energy functionals are analyzed, and a new functional is proposed, which unifies some of the advantages of the other functionals. A numerical example confirms the analysis.

International Nuclear Information System (INIS)

Using an ab initio pseudopotential method within a generalized gradient approximation of the density functional theory, the structural, electronic, and phonon properties of SrS in the B1 (NaCl) and B2 (CsCl) structures have been studied. The calculated lattice constants, static bulk modulus, and first-order pressure derivative of the bulk modulus are reported for both the B1 and B2 structures and compared with previous experimental and theoretical calculations. Electronic band structures and densities of states have been derived for SrS. Subsequently, a linear-response approach to the density functional theory is used to derive the phonon frequencies and densities of states.

Energy Technology Data Exchange (ETDEWEB)

The proton momentum distributions of (39)K,(40)Ca and (48)Ca are calculated from the model-independent charge distributions obtained from analyses of electron elastic scattering and muonic atoms, and also from the charge distributions calculated from the single-particle potential method in the framework of the flucton model. The sensitivities of the momentum distribution to different regions of the charge distribution are determined. The analysis is extended to the neutron distributions using the single-particle potential method, and the differences between the proton and neutron momentum distributions are examined. The resulting momentum distribution in the case of (40)Ca is used for analyzing the quasielastic electron scattering.

International Nuclear Information System (INIS)

This paper presents a new method for the determination of the energy gap of superconductors. The V/sub max//kT versus #DELTA#/kT curve was calculated from tunneling theory. The maximum voltage in differential conductance V/sub max/ was measured from the electron tunneling spectrum. From V/sub max//kT and the curve, one can easily calculate the energy gap value #DELTA#. This method is simple, and the accuracy almost approaches that of the curve-fitting method.

International Nuclear Information System (INIS)

The composite wave variational version of the APW (augmented plane wave) method is used to obtain the electronic band structure of the compounds boron phosphide and boron arsenide at the high symmetry points #GAMMA#, X, and L. The tight binding interpolation scheme of Slater and Koster is used to calculate the rest of the band structure. The results show that both these materials are indirect band gap semiconductors. The density of states, and the imaginary part of the dielectric constant is also calculated. The theoretical results are compared with the reported experimental and theoretical data. (author).

International Nuclear Information System (INIS)

The energy bands and the nature of the conduction electrons have been studied for three intermetallic compounds of dysprosium. e.g., DyZn, DyCu and DyRh, following the augmented plane wave method. Density of states results are given and have implications for the stability of the structure of the intermetallic compounds of dysprosium. The charge densities and the number of conduction electrons inside and outside the APW spheres in each of these compounds are calculated; it is shown that the character of conduction electrons within the Dy APW sphere is principally of d type for all the compounds. The consequence of the predominance of d electron in the conduction bands on the various physical parameters is discussed. (author).

International Nuclear Information System (INIS)

The electronic structures of URh_3, UPd_3, UPt_3 and UAu_3 are calculated with the self-interaction-corrected local-spin-density approximation. We find that only in URh_3 the f-electrons are fully delocalized. UPt_3 has one f-electron localized at each U site, whilst a localized f"2 configuration of the U-ion is found for UPd_3. It is predicted that upon application of pressure, UPd_3 will acquire the f"1 configuration and possibly exhibit heavy-fermion behaviour. We find that UAu_3 is characterized by the same mixed localized-delocalized f-electron manifold as UPd_3. (author)

Science.gov (United States)

We describe a method for affinity purification of sequence-specific DNA binding proteins that is fast and effective. Complementary chemically synthesized oligodeoxynucleotides that contain a recognition site for a sequence-specific DNA binding protein are annealed and ligated to give oligomers. This DNA is then covalently coupled to Sepharose CL-2B with cyanogen bromide to yield the affinity resin. A partially purified protein fraction is combined with competitor DNA and subsequently passed through the DNA-Sepharose resin. The desired sequence-specific DNA binding protein is purified because it preferentially binds to the recognition sites in the affinity resin rather than to the nonspecific competitor DNA in solution. For example, a protein fraction that is enriched for transcription factor Sp1 can be further purified 500- to 1000-fold by two sequential affinity chromatography steps to give Sp1 of an ...

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...Correction Discussion Editorial Letter Opinion Review Short Note Technical Note Special Issue all A Systematic Development Method for Rational Drug Design Advances in Molecular Electronic Structure Calculations Algorithms and Molecular Sciences Antimicrobial Agents Application of Density Functional Theory Applications of Density Functional Theory Applications of Molecular Dynamics Atoms in Molecules ...

Energy Technology Data Exchange (ETDEWEB)

Most algorithms for three-dimensional (3D) reconstruction from electron micrographs assume that images correspond to projections of the 3D structure. This approximation limits the attainable resolution of the reconstruction when the dimensions of the structure exceed the depth of field of the microscope. We have developed two methods to calculate a reconstruction that corrects for the depth of field. Either method applied to synthetic data representing a large virus yields a higher resolution reconstruction than a method lacking this correction.

International Nuclear Information System (INIS)

The defect-induced electron lifetime and energy-gap anisotropy effects on the T/sub c/ of the A-15 compounds are examined. A self-consistent model calculation demonstrates that the various defect dependences of T/sub c/ can be qualitatively understood in terms of the electron-lifetime effect.

Energy Technology Data Exchange (ETDEWEB)

Angular wave functions are investigated which describe the motion of two electrons in the field of a nucleus at fixed equal distances from electrons to the nucleus. Calculation methods are considered that include matching of power series and expansion in series of Legendre polynomials. Asymptotic properties of solutions at small large distances are determined.

International Nuclear Information System (INIS)

As recently shown the conformal affine Toda models can be obtained via hamiltonian reduction from a two-loop Kac-Moody algebra. In this paper we propose a systematic procedure to analyze the higher spin symmetries of the conformal affine Toda models. The method is based on an explicit construction of infinite towers of extended conformal symmetry generators. Two fundamental building blocks of this construction are special spin-one and -two primary fields characterizing the conformal structure of these models. The connection to the algebra of area preserving diffeomorphisms on a two-manifold (w_#infinity# algebra) is established. (orig.).

International Nuclear Information System (INIS)

We discuss polarizing a proton beam in a storage ring, either by selective removal or by spin flip of the stored ions. Prompted by recent, conflicting calculations, we have carried out a measurement of the spin-flip cross section in low-energy electron-proton scattering. The experiment uses the cooling electron beam at COSY as an electron target. The measured cross sections are too small for making spin flip a viable tool in polarizing a stored beam. This invalidates a recent proposal to use co-moving polarized positrons to polarize a stored antiproton beam.

International Nuclear Information System (INIS)

In terms of the kinetic theory of the interaction between the high-power short-time laser pulses with plasma based on the propagator plotting for the plasma particle distribution functions one studied the generation of the hot electrons and of the fast ions as the relativistic femtosecond laser pulses travelled through the supercritical density plasma. One performed calculations based on the various values of the laser pulse intensity, types of the multiple-charged ions, the plasma inhomogeneity degree. One studied the acceleration mechanisms both of the plasma electrons and ions

CERN Document Server

We combine a limited number of accurately measured transition frequencies in hydrogen and deuterium, recent quantum electrodynamics (QED) calculations, and, as an essential additional ingredient, a generalized least-squares analysis, to obtain precise and optimal predictions for hydrogen and deuterium transition frequencies. Some of the predicted transition frequencies have relative uncertainties more than an order of magnitude smaller than that of the g-factor of the electron, which was previously the most accurate prediction of QED.

Science.gov (United States)

Adipocyte lipid-binding protein (ALBP or aP2) is an intracellular fatty acid-binding protein that is

International Nuclear Information System (INIS)

Local-density-approximation calculations of the H-point phonon frequency of molybdenum were carried out using a new superlinearized augmented-plane-wave basis. The calculated frequency is in quite good agreement with experiment. This indicates that the effect of the many-body renormalization of the electronic states near the Fermi energy on this frequency is smaller than previously suggested. The superlinearized basis and its use to circumvent computational difficulties associated with extended semicore states such as the 4p state of molybdenum is described.

International Nuclear Information System (INIS)

The invention refers a procedure of radiation dose control in irradiated tissues during electron-beam therapy. It aims at meeting the planned radiation dose for diseased tissues and taking care of the healthy ones. Therefore, the dose distribution required is determined before irradiation in consideration of such factors as energy-dependence of detector sensitivity, self-absorption within the tissue, and relative biological effectiveness. Furthermore, the expected intensity distribution of secondary quantum radiation excited in the irradiated tissue is calculated. A radiation detector for local resolution is used for registration. During irradiation the calculated intensity distribution is compared with the measured one. The invention is applicable in radiation therapy with monoenergetic electron beams.

Energy Technology Data Exchange (ETDEWEB)

The strongly localized one-electron (D{sup 0}) and two-electron (D{sup -}) donor states are considered with the lattice deformation around the donor center taken into account. For GaAs, donor energy levels have been calculated as functions of the hydrostatic pressure. The calculated energy positions and pressure coefficients agree with the experimental data. It is shown that the interaction with phonons reduces the probability of radiative transitions between the states of different localization and leads to the metastability of shallow-level donor states with respect to the D{sup -} state in GaAs and both the states (D{sup 0} and D{sup -}) in CdF{sub 2}. (author) 7 refs, 1 fig

International Nuclear Information System (INIS)

Thienyl oxazoles and thienyl isoxazoles, are composite molecules having two subsystems thiophene and oxazole molecules connected together by a single bond that they have 13 isomers. They are potential candidates for many kinds of applications such as OLED and nonlinear optical materials. Initially equilibrium geometries of title compounds have been obtained without any restriction using density functional theory with 6-311++g(2d,p) basis set. We obtained structural parameters, dipole moment and electronic energy. At the second stage, we have calculated some electronic and nonlinear optical properties such as HOMO and LUMO energies, polarizability, anisotropic polarizability and hyper polarizability using same level of theory.

International Nuclear Information System (INIS)

We consider the electron-positron pair creation by a photon in an external constant electric field. The presented treatment is based on a purely quasiclassical calculation of the imaginary part of the on-shell photon polarization operator. By using this approach we find the pair production rate for photons with polarization parallel as well as orthogonal to the external electric field in the leading order in the parameter eE/m"2, which has been recently found by other methods. For the orthogonal polarization we also find a new contribution to the rate, which is leading in the ratio of the photon energy to the electron mass #omega#/m. We also reproduce by a purely geometrical calculation the exponential factor in the probability of the stimulated pair creation at arbitrary energy of the photon.

International Nuclear Information System (INIS)

We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane-wave method in the local-density approximation. The frozen-core approximation was used with a semi-empirical shift of the f-states energies in the radial Schroedinger equation to move the occupied 4f valence states below the #GAMMA#_1 energy and into the core. This shift of the highly localized f-states yields the correct europium phase ordering with lattice parameters and bulk moduli in good agreement with experimental data. The calculated superconductivity properties under pressure for the bcc and hcp structures are also found to agree with and follow a T_c trend similar to recent measurement by Debessai et al.

DEFF Research Database (Denmark)

We propose a new physical implementation of spin qubits for quantum information processing, namely defect states in antidot lattices defined in the two-dimensional electron gas (2DEG) at a semiconductor heterostructure. Calculations of the band structure of a periodic antidot lattice are presented. A point defect is created by removing a single antidot, and calculations show that localized states form within the defect, with an energy structure which is robust against thermal dephasing. The exchange coupling between two electrons residing in two tunnel-coupled defect states is calculated numerically. We find results reminiscent of double quantum dot structures, indicating that the suggested structure is a feasible physical implementation of spin qubits.

International Nuclear Information System (INIS)

International standards and guidelines for calibrating high-dose dosimetry systems to be used in industrial radiation processing recommend that dose-rate effects on dosimeters be evaluated under conditions of use. This is important when the irradiation relies on high-current electron accelerators, which usually provide very high dose-rates. However, most dosimeter calibration facilities use low-intensity gamma radiation or low-current electron accelerators, which deliver comparatively low dose-rates. Because of issues of thermal conductivity and response, portable calorimeters cannot be practically used with high-current accelerators, where product conveyor speeds under an electron beam can exceed several meters per second and the calorimeter is not suitable for use with product handling systems. As an alternative, Monte Carlo calculations can give theoretical estimates of the absorbed dose in materials ...

Science.gov (United States)

Kbeta-to-Kalpha X-ray intensity ratios of Ti and Ni have been measured in pure metals and in alloys of Ti(x)Ni(1-x) (x=0.7, 0.6, 0.5, 0.4 and 0.3) following excitation by 22.69 keV X-rays from a 10 mCi (109)Cd radioactive point source. The valence-electron configurations of these metals were determined by corporation of measured Kbeta-to-Kalpha X-ray intensity ratios with the results of multiconfiguration Dirac-Fock calculation for various valence-electron configurations. Valence-electron configurations of 3d-transition metals in alloys indicate significant differences with respect to the pure metals. Our analysis indicates that these differences arise from delocalization and/or charge transfer phenomena in alloys. Namely, the observed change of the valence-electron configurations of metals in alloys can be explained with the transfer of 3d electrons from one ...

Energy Technology Data Exchange (ETDEWEB)

We numerically constructed elementary phase-correct global quantum gates by using molecular electronic and vibrational states to encode two qubits and implement the Deutsch-Jozsa algorithm. The calculations were based on optimal control theory (OCT). The molecular species we chose were Na{sub 2} and Li{sub 2}. The electronic X{sup 1}{sigma}{sub g}{sup +} and A{sup 1}{sigma}{sub u}{sup +} states were taken as two orthonormalized energy levels of the electronic qubit. The vibrational qubits were those involved in these electronic states. The time duration of the optimized pulses with high fidelity was typically 500-900 fs, which reflects the wavepacket dynamics in electronically ground and excited states. When implementing the Deutsch-Jozsa algorithm by combining these elementary gates, we obtained a maximum probability 83.12% for Li{sub 2} molecule, which ...

International Nuclear Information System (INIS)

The detailed energy-band structure of hexagonal-close-packed technetium, corresponding to the atomic configuration 4d"55s"2 of its seven outermost valence electrons, has been obtained throughout the Brillouin zone using the composite-wave variational version of the augmented-plane-wave (APW) method in conjunction with the X#alpha# (#alpha# = 0.702 99) exchange approximation for obtaining the potentials. From the band-structure data the electronic density of states (DOS) and the angular-momentum--decomposed DOS were calculated by the accurate Gilat-Raubenheimer method. These quantities were used to calculate the electron-phonon coupling constant and the transition temperature (T/sub c/) using the theories of Gaspari and Gyorffy and of McMillan. Also studied were the Fermi surface and the optical properties of Tc via the imaginary part of the interband dielectric constant for bound ...

DEFF Research Database (Denmark)

We suggest and study designed defects in an otherwise periodic potential modulation of a two-dimensional electron gas as an alternative approach to electron spin based quantum information processing in the solid-state using conventional gate-defined quantum dots. We calculate the band structure and density of states for a periodic potential modulation, referred to as an antidot lattice, and find that localized states appear, when designed defects are introduced in the lattice. Such defect states may form the building blocks for quantum computing in a large antidot lattice, allowing for coherent electron transport between distant defect states in the lattice, and for a tunnel coupling of neighboring defect states with corresponding electrostatically controllable exchange coupling between different electron spins.

International Nuclear Information System (INIS)

For the first time, absolute cross sections for electron-impact excitation of a multiply charged ion have been measured using an electron-energy-loss technique. Cross sections for e+Si"3"+(3s "2S_1_/_2)#->#e+Si"3"+(3p "2P_1_/_2_,_3_/_2)-8.88 eV have been measured with an accuracy of #+-#20% (at 90% confidence level) over a narrow energy range (#+-#0.6 eV) about the threshold energy with an energy resolution of 0.2 eV. Results are in good agreement with close-coupling calculations.

International Nuclear Information System (INIS)

In everyday radiotherapy we must carry out the determination of absorbed dose measurement according to JARP's protocol. We explained an outline of JARP's 1974 and 1986 protocol in electron beam therapy, and mentioned it about the matter that should examined. To use it easily in clinic, a simplified procedure based on precisely to JARP's 1986 protocol is practical, the character of this procedure settles briefly the determination of mean incident energy of electron beams and get ready to table of ionization to absorbed dose conversion factor for various ionization chamber. Also, this procedure almost not influence on the accuracy of determination. We described systematically practical procedure for requisite absorbed dose calculation in a patient in electron beam therapy. (author).

International Nuclear Information System (INIS)

Using the electron energy-loss method in a merged electron-ion beams geometry absolute, cascade-free excitation cross sections have been measured for the resonance "2S#->#"2P transition in Zn"+. Measurements were carried out at electron energies of below threshold (threshold at 6.011 eV) to 40 eV. Results are in very good agreement with close-coupling calculations and, away from threshold, lie below absolute line-emission cross sections which include effects of cascade into the "2P state from higher levels.

UK PubMed Central (United Kingdom)

The discovery of a specific high-affinity growth hormone (GH) binding protein (GH-BP) in plasma adds complexity to the dynamics of GH secretion and clearance. Intuitive predictions are that such a protein...Full Text Available

International Nuclear Information System (INIS)

O.K. Andersen has recently introduced a linear augmented plane wave method (LAPW) for the calculation of electronic structure that was shown to be computationally fast. A more general formulation of an LAPW method is presented here. It makes use of a freely disposable number of eigenfunctions of the radial Schroedinger equation. These eigenfunctions can be selected in a self-consistent way. The present formulation also results in a computationally fast method. It is shown that Andersen's LAPW is obtained in a special limit from the present formulation. Self-consistent test calculations for copper show the present method to be remarkably accurate. As an application, scalar-relativistic self-consistent calculations are presented for the band structure of FCC lanthanum. (author).

Energy Technology Data Exchange (ETDEWEB)

K{beta}-to-K{alpha} X-ray intensity ratios of Ti, Cr, Fe and Co in pure metals and in Cr{sub 0.26}Fe{sub 0.74}, Cr{sub 0.80}Co{sub 0.20} and Ti{sub 0.80}Cr{sub 0.20} alloys have been measured following excitation by 59.54 keV {gamma}-rays from a 7400 MBq (200 mCi) {sup 241}Am point-source. The valence electronic structure of Ti, Cr, Fe and Co in the samples have been evaluated by the comparison of the measured K{beta}-to-K{alpha} intensity ratios with the results of multiconfiguration Dirac-Fock calculations performed for various electronic configurations of these metals. The 3d-electron populations obtained for pure metallic Ti, Cr, Fe and Co agree well with the results of band structure calculations of Papaconstantopoulos (Handbook of band structure of elemental solids, Plenum Press, New York, 1986). Our analysis indicates significant increase of 3d-electron ...

International Nuclear Information System (INIS)

I present an exact calculation of free-electron-laser (FEL) eigenmodes (fundamental as well as higher order modes) in the exponential-gain regime. These eigenmodes specify transverse profiles and exponential growth rates of the laser field, and they are self-consistent solutions of the coupled Maxwell-Vlasov equations describing the FEL interaction taking into account the effects due to energy spread, emittance and betatron oscillations of the electron beam, and diffraction and guiding of the laser field. The unperturbed electron distribution is assumed to be of Gaussian shape in four dimensional transverse phase space and in the energy variable, but uniform in longitudinal coordinate. The focusing of the electron beam is assumed to be matched to the natural wiggler focusing in both transverse planes. With these assumptions the eigenvalue problem can be reduced to a numerically ...

Energy Technology Data Exchange (ETDEWEB)

In electron beam therapy, tissue overdose due to electrons backscattered from lead has been profusely studied. To quantify this dose enhancement effect, an electron backscatter factor (EBF) wasdefined as the ratio of dose at the tissue-inhomogeneity interface with and without the scatterer present. The dependence of the EBF on energy at the scatterer surface is not well known for energies lower than 3 MeV which is the most frequent clinical situation. In this work, we have done Monte Carlo calculations with the GEANT code to study EBF in lead at this energy range. The applicability of this code and the developed procedure for dose estimation has been experimentally verified. The dependence of the EBF on the beam energy incident on the scatterer has been studied for different nominal beam energies incident at the phantom's surface. The results show a trend of increase of EBF with the beam energy ...

International Nuclear Information System (INIS)

We investigate some aspects of the radiation damage mechanisms in biomolecules, focusing on the modelling of resonant fragmentation caused by the attachment of low-energy electrons (LEEs) initially ejected by biological tissues when exposed to ionizing radiation. Scattering equations are formulated within a symmetry-adapted, single-center expansion of both continuum and bound electrons, and the interaction forces are obtained from a combination of ab initio calculations and a nonempirical model of exchange and correlation effects developed in our group. We present total elastic scattering cross-sections and resonance features obtained for the equilibrium geometries of glycine, alanine, proline and valine. Our results at those geometries of the target molecules are briefly shown to qualitatively explain some of the fragmentation patterns obtained in experiments. We further carry out a one-dimensional (1D) modeling for the ...

Science.gov (United States)

Cross sections for excitation induced by electron collision between low-lying 1s{sup 2}2s{sup 2}2p{sup 5} and 1s{sup 2}2s2p{sup 6} states of f-like selenium and from these states to singly excited states with the excited electron occupying the M shell have been calculated by relativistic distorted-wave Born procedures. The GRASP{sup 2} code was used for the atomic structure calculations. The continuum orbitals for the construction of continuum states were computed in the distorted-wave approximation, in which the distorted-wave potential used was the spherically averaged potential of the nucleus plus the potential of the bound electrons of the bound state. The cross sections for excitations were computed first by a 233-level multiconfiguration Dirac-Fock (MCDF) configuration expansion and then by a 279-level MCDF configuration expansion. The latter procedure, which also took into ...

International Nuclear Information System (INIS)

We report ab initio calculations of positron wave functions in the high-T/sub c/ superconductors YBa_2Cu_3O_7, Bi_2Sr_2CaCu_2O_8, and Tl_2Ba_2CaCu_2O_8 using the general potential linearized augmented plane-wave method. The calculated positron wave functions are fairly insensitive to whether or not electron-positron correlation is included in the calculation for YBa_2Cu_3O_7 and Tl_2Ba_2CaCu_2O_8, but the calculated positron density is quite sensitive to correlation in Bi_2Sr_2CaCu_2O_8. While the positron wave function samples primarily the chain region in YBa_2Cu_3O_7, the results indicate that positrons should be good probes of the Cu-O layer-derived electronic states near the Fermi energy in Tl_2Ba_2CaCu_2O_8 since a large overlap with these states is predicted.

International Nuclear Information System (INIS)

Due to the increased computer power and advanced algorithms, quantum mechanical calculations based on Density Functional Theory are more and more widely used to solve real materials science problems. In this context large nonlinear generalized eigenvalue problems must be solved repeatedly to calculate the electronic ground state of a solid or molecule. Due to the nonlinear nature of this problem, an iterative solution of the eigenvalue problem can be more efficient provided it does not disturb the convergence of the self-consistent-field problem. The blocked Davidson method is one of the widely used and efficient schemes for that purpose, but its performance depends critically on the preconditioning, i.e. the procedure to improve the search space for an accurate solution. For more diagonally dominated problems, which appear typically for plane wave based pseudopotential calculations, the inverse of the ...

Energy Technology Data Exchange (ETDEWEB)

The electronic structures of platinum group elements (Ru, Os, Rh, Ir, Pd, and Pt) silicides have been calculated. Ir{sub 3}Si{sub 5} is a semiconductor with the direct gap of 1.14 eV. Among monosilicides, RuSi and OsSi with the FeSi-type structure are semiconductors with the gap values of 0.21 and 0.41 eV but RhSi, IrSi, PdSi, and PtSi with the MnP-type structure are metals. No semiconducting compounds can be found in other platinum group elements silicides other than known Ru{sub 2}Si{sub 3}, Os{sub 2}Si{sub 3}, and OsSi{sub 2}.

International Nuclear Information System (INIS)

Isotropic Compton profiles of TaC and TaN have been measured for the first time, at an intermediate resolution, using 662 keV #gamma#-radiation. Energy bands, density of states and Fermi surface topology of TaC and TaN have been computed using linear combination of atomic orbitals with density functional theory and full potential linearised augmented plane wave method. Both band structure calculations predict the metallic character of TaC and TaN. The electron momentum densities calculated using various approaches of density functional theory are compared with the present measurements. On the basis of Mulliken's population, it is also seen that TaC has more covalent bonding than TaN. The optical properties computed using full potential linearised augmented plane wave method are explained in terms of intraband transitions.

International Nuclear Information System (INIS)

The tool materials durability problem, in particular shock and wear resistance, has allowed to formulate a set of requirements and also to stablish the dependence between physical properties and wear. However, for understanding the nature of the process, for example determining the tribological property of the cutting tool, it is necessary to consider the atom interactions in a crystal. A theoretical study of the physical properties of cutting tool materials (W-Ti-C) with varying concentration of titanium is presented. Total and partial local electronic density for each atom in such hard solutions were calculated. (nevyjel)

International Nuclear Information System (INIS)

The magnon dispersion curve of Gd metal has been determined from first principles by use of augmented-plane-wave energy bands and wave functions. The exchange matrix elements I (k,k') between the 4f electrons and the conduction electrons from the first six energy bands were calculated under the assumption of an unscreened Coulomb interaction. The results are in good overall agreement with experiment provided the I (k,k') are diminished by a constant scale factor of about 2 which may be caused by screening.

International Nuclear Information System (INIS)

A calculation on the stabilization of the sideband instability in the free electron laser (FEL) and inverse FEL (IFEL) was completed. The issue arises in connection with the use of a tapered (''variable-parameter'') undulator of extended length, such as might be used in an ''enhanced efficiency'' traveling-wave FEL or an IFEL accelerator. In addition, the FEL facility at Columbia was configured as a traveling wave amplifier for a 10-kW signal from a 24-GHz magnetron. The space charge field in the bunches of the FEL was measured. Completed work has been published.

International Nuclear Information System (INIS)

The electronic structure of the clusters [V_3Si_4]"1"2"-, [Nb_3Sn_4]"1"2"-[Mo_3Ge_4]"1"5"- in crystalline V_3Si, Nb_3Sn, Mo_3Ge compounds is calculated by the Extended Hueckel method. The influence of different types of radiation induced defects on the density of states at the Fermi level (the anti-site defects, the displacement of atoms in linear chains, the vacancy-interstitial type defects) is considered. (author).

DEFF Research Database (Denmark)

The recently observed X-ray synchrotron emission from four supernova remnants (SNRs) has strengthened the evidence that cosmic-ray electrons are accelerated in SNRs. We show that if this is indeed the case, the local electron spectrum will be strongly time-dependent, at least above roughly 30 GeV. The time dependence stems from the Poisson fluctuations in the number of SNRs within a certain volume and within a certain time interval. As far as cosmic-ray electrons are concerned, the Galaxy looks like actively bubbling Swiss cheese rather than a steady, homogeneously filled system. Our finding has important consequences for studies of the Galactic diffuse gamma-ray emission, for which a strong excess over model predictions above 1 GeV has recently been reported. While these models relied on an electron injection spectrum with index 2.4 (chosen to fit the local electron flux up to 1 ...

International Nuclear Information System (INIS)

The results of theoretical and experimental investigations, describing the effect of ionizing radiation on wood and its main components and methods for production of wood-plastic composites by means of radiation-induced chemical modification are generalized. Domestic and foreign experience in their production is systematized; physico-mechanical characteristics of new material, simulation and calculation of irradiating devices, as well as calculation and experimental study of #gamma#-radiation attenuation both by wood material and by wood of different species are given. Gamma sources ("6"0Co isotope, a hot loop of a nuclear reactor) as well as electron accelerators are considered as ionizing radiation sources.

Energy Technology Data Exchange (ETDEWEB)

We present results from ab-initio electronic-structure calculations of mechanical properties of the rhombohedral phase of vanadium reported in recent experiments (R Ia), and other predicted high-pressure phases (R Ib and bcc), focusing on properties relevant to dynamic experiments. We find that of the three transitions the largest volume collapse (1.3%) is for the R Ia to R Ib transition. Calculations of the single crystal and polycrystal elastic constants reveal a remarkably small discontinuity across the phase transitions even at zero temperature where the transitions are first order.

International Nuclear Information System (INIS)

Ab initio total-energy calculations, based on the exact muffin-tin orbital method, are used to determine the elastic properties of Pd1-xAgx random alloys in the face-centered-cubic crystallographic phase. The compositional disorder is treated within the coherent-potential approximation. The single crystal and polycrystalline elastic constants and the Debye temperature are calculated for the whole range of concentration, 0?x?1. It is shown that the variation in the elastic parameters of Pd-Ag alloys with chemical composition strongly deviates from a simple linear or parabolic trend. The complex electronic origin of these anomalies is demonstrated.

Science.gov (United States)

Natural bone consists of hard nanostructured hydroxyapatite (HA) in a nanostructured protein-based soft hydrogel template (ie, mostly collagen). For this reason, nanostructured HA has been an intriguing coating material on traditionally used titanium for improving orthopedic applications. In addition, helical rosette nanotubes (HRNs), newly developed materials which form through the self-assembly process of DNA base pair building blocks in body solutions, are soft nanotubes with a helical architecture that mimics natural collagen. Thus, the objective of this in vitro study was for the first time to combine the promising attributes of HRNs and nanocrystalline HA on titanium and assess osteoblast (bone-forming cell) functions. Different sizes of nanocrystalline HA were synthesized in this study through a wet chemical precipitation process following either hydrothermal treatment or sintering. Transmission electron microscopy images showed that HRNs aligned with ...

International Nuclear Information System (INIS)

Ab initio calculations of the electronic structure were performed for the silver palladium oxide, Ag_2PdO_2, by the full potential mixed linearized augmented plane wave and augmented plane wave plus local orbitals method (mixed LAPW/APW+lo) within the density functional theory and using the generalized gradient approximation (GGA96, Phys. Rev. Lett. 77 (1996) 3865) for the exchange-correlation potential. The lattice parameters were calculated from the ground-state total energy versus volume curve, and are in good agreement with the available experimental results. Our calculations of band structure predicted that the compound Ag_2PdO_2 has indirect band gap, and the Pd 4d states strongly hybridize with the O 2p states all over the valence bands and conduction bands. The valence bands are composed mainly of Ag, Pd 4d states and O 2p states, while the conduction bands consist mainly of the Pd 4d states and ...

British Library Electronic Table of Contents (United Kingdom)

The utilization of thermal fluctuations or Johnson/Nyquist noise as a spectroscopic method to determine transport properties in conductors or semiconductors is developed. The autocorrelation function is obtained from power spectral density measurements thus enabling electronic transport property calculation through the Green-Kubo formalism. This experimental approach is distinct from traditional numerical methods such as molecular dynamics simulations, which have been used to extract the autocorrelation function and directly related physics only. This work reports multi-transport property measurements consisting of the electronic relaxation time, resistivity, mobility, diffusion coefficient, electronic contribution to thermal conductivity and Lorenz number from experimental data. Double va...

International Nuclear Information System (INIS)

The structural stability, electronic and elastic properties of ScN under high pressure were investigated by using full-potential linearized augmented plane-wave (FP-LAPW) method. Our calculations indicate that there exists a pressure-induced structural phase transformation from the ambient rock-salt (B1) phase to CsCl-type (B2) phase above 335 GPa. The origin of moderate high bulk modulus, mechanical and high melting point was analyzed by electronic properties. The variations of elastic constants (C_i_j) with volume and pressure have been investigated. Moreover, the volume dependencies of Debye temperature, the longitudinal and transverse elastic wave velocities have been presented.

Energy Technology Data Exchange (ETDEWEB)

The advent of carbon nanotubes, which are graphite layers convoluted in cylinders several nanometers in diameter and several micrometers in length, as well as the experiments on implanting metal atoms in such tubes open the way to producing nanoconductors and other materials with unique properties. For theorists, the basic challenge is interpreting and predicting the structure and properties of these systems. The linearized augmented-plane-wave method (LAPW) is one of the most accurate methods in the theory of the electronic structure of solids. A generalization of this method for quasi-two-dimensional systems, surface electronic states, and layered crystals is known. The LAPW theory for quasi-unidimensional systems, which exhibit translational symmetry in one direction, has been absent thus far. In this paper, the authors suggest a version of such a theory and use this method to calculate the ...

International Nuclear Information System (INIS)

Black pepper, white pepper, red pepper, ginger and turmeric were irradiated with 10 MeV electrons from a linear accelerator to a dose of 100 kGy and radioactivity was measured in order to estimate induced radioactivity in the irradiated foods. Induced radioactivity could not be detected significantly by #gamma#-ray spectrometry in the irradiated samples except for spiked samples which contain some photonuclear target nuclides in the list of photonuclear reactions which could produce radioactivity below 10 MeV. From the amount of observed radioactivities of short-lived photonuclear products in the spiked samples and calculation of H_5_0 according to ICRP Publication 30, it was concluded that the induced radioactivity and its biological effects in the 10 MeV electron-irradiated natural samples were negligible in comparison with natural radioactivity from "4"0K contained in the samples. (author).

Energy Technology Data Exchange (ETDEWEB)

Electrostatic fields of the order of 1 V/Angst, as they occur at field emission tips, are comparable to those experienced by valence electrons in atoms and molecules. Such fields are strong enough to induce a significant redistribution of the valence charge in chemical bonds. In this work we investigate the effects on the electronic properties of a single adatom on a metal surface induced by the presence of an electrostatic field. In particular we present the results of a full ab initio DFT calculation, within the embedding method, of the CCV Auger spectra of Si and Mg atoms in and on a jellium-Ag host. Differently from impurities in bulk, Auger spectral profiles of adsorbates on metal surfaces can show notable modifications due to the applied electric field.

International Nuclear Information System (INIS)

The detailed electronic energy band structure of hexagonal close-packed #alpha#-zirconium, corresponding to the atomic configuration of 4d"25s"2 of its four outermost valence electrons, has been computed by the composite-wave variational version of the augmented-plane-wave(APW) method in conjunction with the X#alpha#(#alpha# = 0.70424) exchange approximation for obtaining the potentials. From these data the electronic density of states and its angular-momentum-decomposed components have been obtained by the Raubenheimer-Gilat method. These quantities are required in order to calculate the electron-phonon interaction parameter (lambda) and the superconducting transition temperature (Tsub(c)) within the framework of the theories of Gaspari and Gyorffy and McMillan. A study of the variation of Tsub(c) with the Coulomb pseudopotential (#mu#*) revealed that #mu#* = 0.1 yields the best ...

International Nuclear Information System (INIS)

High-energy ionizing radiation is a prominent modality for the treatment of many cancers. The approaches to electron dose calculation can be categorized into semi-empirical models (e.g. Fermi-Eyges, convolution-superposition) and probabilistic methods (e.g. Monte Carlo). A third approach to dose calculation has only recently attracted attention in the medical physics community. This approach is based on the deterministic kinetic equations of radiative transfer. We derive a macroscopic partial differential equation model for electron transport in tissue. This model involves an angular closure in the phase space. It is exact for the free streaming and the isotropic regime. We solve it numerically by a newly developed HLLC scheme based on Berthon et al (2007 J. Sci. Comput. 31 347-89) that exactly preserves the key properties of the analytical solution on the discrete level. We discuss several test cases ...

International Nuclear Information System (INIS)

We report first-principles frozen-phonon calculations for the determination of the force-free geometry and the dynamical matrix of the five Raman-active A_1_g modes in YBa_2Cu_3O_7. To establish the shape of the phonon potentials atomic forces are calculated within the linearized-augmented-plane-wave method. Two different schemes emdash the local-density approximation (LDA) and a generalized gradient approximation (GGA)emdash are employed for the treatment of electronic exchange and correlation effects. We find that in the case of LDA the resulting phonon frequencies show a deviation from experimental values of approximately -10%. Invoking GGA the frequency values are significantly improved and also the eigenvectors are in very good agreement with experimental findings. copyright 1997 The American Physical Society.

International Nuclear Information System (INIS)

Energy band diagrams of LaCuOCh (Ch = S, Se and Te) were calculated by a full-potential linearized augmented plane-wave method. The calculations, based on the local density approximation with/without an on-site Coulomb repulsion parameter, were to examine the energy levels of La 4f states. The results of the calculations showed that the on-site correlation parameter is necessary for evaluating the energy levels of La 4f states appropriately. The calculations for LaCuOCh with the on-site correlation parameter revealed that LaCuOS and LaCuOSe have almost the same energy band structure with a direct allowed-type band gap, while LaCuOTe has significantly different conduction band structure that exhibits an indirect-type band gap. This difference in electronic structure between LaCuOCh (Ch = S, Se and Te) is consistent with the observed optical properties of these materials.

Energy Technology Data Exchange (ETDEWEB)

Properties of the multi-species electromagnetic Weibel and electrostatic two-stream instabilities are investigated for an intense ion beam propagating through background plasma. Assuming that the background plasma electrons provide complete charge and current neutralization, detailed linear stability properties are calculated within the framework of a macroscopic cold-fluid model for a wide range of system parameters.

International Nuclear Information System (INIS)

Refractive indices of some mixed compound semiconductors below the bandgap are presented on the basis of some fundamental parameters and the effect of lattice mismatch on the refractive index step is also studied. The results help to design a variety of opto-electronic devices for the use in optical fiber communication and heterostructure lasers. The calculated values agree well with available experimental values thus justifying the approach. (author).

Energy Technology Data Exchange (ETDEWEB)

A model of formation of cosmic ray antiproton spectrum in plasma consisting mainly of electron-positron pairs (nsub(+-)/nsub(p) > or approximately 10) is considered. Additional energy losses due to Coulomb collisions in plasma provide significant increase of the antiproton flux in the energy range < or approximately 1 GeV. Calculated anti p/p ratio is in a satisfactory agreement with the observational data.

International Nuclear Information System (INIS)

Our studies on K#beta#/K#alpha# X-ray intensity ratios of some of the technologically important 3d-transition metal compounds have been reviewed. Comparison of the experimental results with single-configuration Dirac-Fock calculations provided important information on the valence states of the transition metals in various compounds, which can be helpful in understanding the nature of bonding in the compounds. (author)

Energy Technology Data Exchange (ETDEWEB)

Solid state effects are taken into account in an internal conversion coefficients computation by using Wigner-Seitz boundary conditions. Both the bound and free electron wave functions are calculated from an atomic Dirac-Hartree-Fock-Slater self consistent potential. These internal conversion coefficients are compared with those obtained from the usual free atom boundary conditions.

Energy Technology Data Exchange (ETDEWEB)

The working group reviewed the main difficulties foreseen in doing physics at a gamma-gamma collider. They discussed the requirements for the detector, calculated some of the signal and background rates, compared methods of measuring luminosity, looked at how to get the laser beams in, investigated ways of sweeping aside the electrons and considered ways of disposing of the used beams. No overwhelming obstacles were found but important questions still need to be answered. ((orig.)).

Energy Technology Data Exchange (ETDEWEB)

The importance of cellular dosimetry in both diagnostic and therapeutic nuclear medicine is becoming increasingly recognized. Experimental range-energy relations for electrons and alpha particles, along with derived geometric reduction factors, are used to calculate cellular absorbed fractions for these radiations. The resulting absorbed fractions are employed to calculate cellular S-values for several radionuclides. Cellular absorbed fractions for monoenergetic electron sources with energies ranging from 0.1 keV to 1 MeV, distributed uniformly in the source region, are calculated for several target {l_arrow} source combinations including cell{l_arrow}cell, cell{l_arrow}cell surface, nucleus{l_arrow}nucleus, nucleus {l_arrow}cytoplasm and nucleus {l_arrow}cell surface. Similar data are also provided for monoenergetic alpha particle sources with energies ranging from 3 to 10 MeV. ...

International Nuclear Information System (INIS)

The influence that electromagnetic fields have on mechanical and electronic equipment was discussed. A three dimensional numerical simulation model of electric fields around high voltage power transmission lines was described. 4 refs., 1 tab., 5 figs.

UK PubMed Central (United Kingdom)

Peptide toxins with high affinity, divergent pharmacological functions, and isoform-specific selectivity are powerful tools for investigating the structure-function relationships of voltage-gated...Full Text Available

UK PubMed Central (United Kingdom)

The affinity and temporal course of functional fields in middle and posterior superior temporal cortex for the categorization of complex sounds was examined using functional magnetic resonance imaging...Full Text Available

UK PubMed Central (United Kingdom)

How transcription factors interpret the cis-regulatory logic encoded within enhancers to mediate quantitative changes in spatiotemporally restricted expression patterns during animal...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundThe binding of peptide fragments of antigens to class II MHC is a crucial step in initiating a helper T cell immune response. The identification of such peptide epitopes...Full Text Available

UK PubMed Central (United Kingdom)

Antibodies of the IgM type present in rabbit anti-epiglycanin antiserum were purified by (NH4)2SO4 precipitation and by ion-exchange, affinity and gel-filtration chromatography. After papain treatment...Full Text Available

UK PubMed Central (United Kingdom)

A Sepharose-coupled 19S human thyroglobulin has been used as an immunoadsorbent to isolate anti-thyroglobulin autoantibodies and to evaluate the antigen-antibody interactions. With the system proposed...Full Text Available

UK PubMed Central (United Kingdom)

Phenylalanine hydroxylase was purified from crude extracts of human livers which show enzyme activity by usine two different methods: (a) affinity chromatography and (b) immunoprecipitation with an...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

The dispersion mechanism of highly loaded coal-water mixture (CWM) in the presence of a polyelectrolyte additive was investigated. Two important factors have been found: the ability of the additive to apply a sufficient electric repulsive force to the coal particles, and an appropriate affinity of the additive to the coal surface.

UK PubMed Central (United Kingdom)

Biosynthesis and uptake of siderophores in Aspergillus nidulans are regulated not only by iron availability but also by ambient pH: expression of this high-affinity iron uptake system...Full Text Available

UK PubMed Central (United Kingdom)

Photobilirubin II, a stereoisomer of bilirubin, binds to human serum albumin at a single binding site (K = 2.2 x 10(6)M-1), presumably the high-affinity bilirubin-binding site. Binding in the secondary...Full Text Available

International Nuclear Information System (INIS)

Using the linearized augmented-plane-wave (LAPW) -calculated electron and positron charge densities for YBa_2Cu_3O_7, the Brillouin-zone-reduced electron-positron momentum density is computed and the zone-reduced two-dimensional angular correlation of annihilation radiation (2D ACAR) spectrum is produced. The calculations show that the relative weights of the Fermi-surface discontinuities are substantially altered due to the positron preferentially sampling the Cu-O chain region. In addition, the reduced 2D ACAR spectrum contains large k-dependent wave-function effects. The theoretical zone-reduced 2D ACAR spectrum is compared to the several existing experimental spectra. It is concluded that, at present, positron-annihilation experiments do not provide consistent and clear evidence for the existence and shapes of Fermi surfaces in YBa_2Cu_3O_7.

Energy Technology Data Exchange (ETDEWEB)

In this article we derive longitudinal impedance and wake function for an undulator setup with arbitrary undulator parameter, taking into account a finite transverse size of the electron bunch. Earlier studies considered a line density-distribution of electrons instead. We focus our attention on the long-wavelength asymptote (compared with resonance wavelength), at large distance of the electron bunch from the undulator entrance compared to the overtaking length, and for large vacuumchamber size compared to the typical transverse size of the field. These restrictions define a parameter region of interest for practical applications. We calculate a closed expression for impedance and wake function that may be evaluated numerically in the most general case. Such expression allows us to derive an analytical solution for a Gaussian transverse and longitudinal bunch shape. Finally, we study the feasibility of ...

DEFF Research Database (Denmark)

Locked nucleic acid (LNA) is a nucleic acid analogue containing one or more LNA nucleotide monomers with a bicyclic furanose unit locked in an RNA mimicking sugar conformation. This conformational restriction results in unprecedented hybridization affinity towards complementary single stranded RNA and thus, makes LNA uniquely suited for mimicking RNA structures and sequence specific targeting of RNA in vitro or in vivo. The focus of this paper is on LNAantisense, LNA-modified siRNA (siLNA), and detection and analysis of microRNAs by LNA-modified oligonucleotide probes.

International Nuclear Information System (INIS)

Indoline dye sensitizers were designed and studied theoretically to increase molar extinction coefficients in the visible to near infrared region for solar-cell devices. To gain insight into dye sensitizers' structural, electronic, and optical properties, DFT/TDDFT calculations were performed on a series of dye sensitizers derived from the D149. The good agreement between the experimental and TDDFT calculated absorption spectra of the D149 sensitizer allowed us to provide a detailed assessment of the main spectral features of a series of dye sensitizers. Increase in the conjugation length resulted in a more red-shifted spectral response and less positive oxidation potential than that of the D149. The dye with the dimethylfluorene group showed stronger absorption bands due to a large dipole moment. The calculated dipoles for the dye series correlate well with the observed strong absorption bands of the ...

Science.gov (United States)

In a relativistic density-functional theory the importance of the transverse photon contribution to the exchange potential in the high-density regime is pointed out. A neutral atom /sup 92/U is studied and its orbital energies calculated in the present scheme are compared with previous calculations based on relativistic Hartree, Dirac-Slater, and Dirac-Fock schemes and with experimental values from (electron spectroscopy for chemical analysis) ESCA studies. The present scheme is also used to calculate the orbital and total energies of some highly stripped ions of the Li isoelectronic sequence which occur as impurities in controlled thermonuclear plasma. These energies are found to be in close agreement with more involved Dirac-Fock results. Also, the relativistic effects significantly increase in going from C/sup 3 +/ to W/sup 71 +/ because the electronic density reaches values for ...

International Nuclear Information System (INIS)

Cu"2"+ ions are alternatively bridged by end-on and asymmetrical end-to-end (EE) azido groups in copper (II)-azido compound [#left brace#Cu(L)(N_3)_2#right brace#_n] (L=benzylamine). The electronic structure of its ferromagnetic ground state has been calculated using the self-consistent full-potential linearized augmented plane wave method based on the density functional theory. The spin populations have been found to be strongly positive on the Cu"2"+ ions, weakly positive on the terminal nitrogen atoms of the azido groups as well as on the nitrogen atoms of the benzylamine, and feeble on the central nitrogen atoms of the azido groups. Based on the spin distribution obtained from calculation, the ferromagnetic coupling through the azido groups has been analyzed as resulting from a spin delocalization from the Cu"2"+ ions toward the azido groups. But the result also indicates that the spin polarization effect may also take ...

Energy Technology Data Exchange (ETDEWEB)

We report the experimental and theoretical results on the anisotropies in the magnetic properties and x-ray absorption spectra of single-crystal LiFePO4. A mean-field theory is developed to explain the observed strong anisotropies in Lande g-factor, paramagnetic Curie temperature, and effective moment for LiFePO4 single crystals. The values of the in-plane nearest- and next-nearest-neighbor spin exchange (J1 and J2), interplane spin exchange (J{perpendicular}), and single-ion anisotropy (D), obtained recently from neutron scattering measurements, are used for calculating the Curie temperatures with the formulas derived from the mean-field Hamiltonian. It is found that the calculated Curie temperatures match well with that obtained by fitting the magnetic susceptibility curves to the modified Curie-Weiss law. For the polarized Fe K-edge x-ray absorption spectra of single-crystal LiFePO4, a different feature assignment for the 1s4p transition ...

Energy Technology Data Exchange (ETDEWEB)

The authors have localized and characterized 2-125I-iodomelatonin binding sites in the chicken brain using in vitro quantitative autoradiography. Binding sites were widely distributed throughout the chicken brain, predominantly in regions associated with the visual system. The specific binding of 2-125I-iodomelatonin to discrete chicken brain areas was found to be saturable, reversible, and of high affinity. The specific binding of 2-125I-iodomelatonin (75 pm) was quantitated for 40 identifiable brain regions. Eight brain regions were chosen for binding characterization and pharmacological analysis: optic tectum, Edinger-Westphal nucleus, oculomotor nucleus, nucleus rotundus, ventral supraoptic decussation, ventrolateral geniculate nucleus, neostriatum, and ectostriatum. These regions showed no rostral-caudal gradient in 2-125I-iodomelatonin specific binding, and saturation analysis revealed a single class of high-affinity sites with KD values ...

International Nuclear Information System (INIS)

The term Smith-Purcell free electron laser can be employed generally to describe any coherent radiation source in which a diffraction grating is used to couple an electron beam with the electromagnetic field. To date, most practical developments of this concept have focused on devices which operate in the millimeter spectral regime. In this paper construction of a Smith-Purcell free-electron laser operating in the far-infrared (FIR) region using a novel resonator cavity design and the electron beam from a low energy (0.5-5 MeV) radio-frequency accelerator will be discussed. A tunable source in this region would have many applications and since the beam energy is low, the small size and low overall cost of such a device would make it a laboratory instrument. Current projects which are progressing towards developing a FIR source are the programs at Stanford and CREOL. Both of these projects are using ...

International Nuclear Information System (INIS)

This report summarizes the results and activities funded by this three-year award. The principal goal of this project was to determine the thermal conductivity in clusters of galaxies. Intracluster plasmas possess chaotic magnetic fields. Since charged particles are constrained to move primarily along magnetic field lines, the topology of intracluster magnetic fields slows particle diffusion relative to the non-magnetized case, thereby reducing the thermal conductivity. Our first approach to this problem was to employ the static-magnetic-field approximation. In reality, intracluster magnetic field lines are constantly moving, since they are advected by turbulent intracluster motions. The turbulent velocities, however, are much smaller than the rapid speeds of thermal electrons, which make the dominant contribution to the thermal conductivity. In the static-field approximation, one neglects turbulent motions of field lines, and calculates the ...

International Nuclear Information System (INIS)

The electronic band structure, transport properties, and lattice dynamics in AuX_2 (X = Al, Ga and In) under high pressure have been extensively studied with full potential linearized augmented plane wave and pseudopotential plane wave methods. The theoretical results for the electronic band structure and Fermi surface reveal pressure-induced electronic topological transitions (ETTs) in AuGa_2 and AuIn_2, while they are absent in AuAl_2, in excellent agreement with the experimental observations. Moreover, calculations of the transport properties at different pressures reveal subtle changes in the band structure close to the Fermi surface of the three intermetallic compounds. It is clear that the anomalies in transport properties are due to ETTs. Interestingly, a pressure-induced soft transverse acoustic (TA) phonon mode is identified only in AuGa_2. The TA phonon instability at the Brillouin zone ...

International Nuclear Information System (INIS)

The oscillation experiment of free-electron laser (FEL) was carried at the wave length 488 nm. The space and time properties and power of FEL were investigated. The typical macropulse structure indicated the time interval 20 ms and the pulse width 2 to 3 ms. About 1 ns was necessary to build up FEL. The space distribution of FEL showed beautiful TEM_0_0 mode, TEM_0_1 and TEM_0_2 mode. On the basis of data, 39 #mu#W average power was calculated at 2.9 mA accumulated current per bunch by integrating each response of pixel of CCD camera. The peak power was 1.2 W. In the oscillator, FEL power was average 1.2 W, peak 38 kW. On the electron beam, the stability of head tail was controlled by 6-pole-Quadrupole-6-pole (SQS) system made by an experimental basis. We succeeded the single set test, setting up single set in the ring. The characteristic properties of electron beam evaporation mirror of photo ...

International Nuclear Information System (INIS)

The structural transition and anomalous properties of the high temperature A-15 superconductors have been investigated from two different standpoints. The first is a Landau theory based on Gorkov's physical model of a Peierls-like charge density wave (CDW) transition involving electronic CDW order parameters coupled to phonon coordinates. Pretransition elastic anomalies, softening of the [1 anti 10] transverse ([1 anti 10] polarized) phonon, sublattice distortions, variation of transition temperature with stress and alloying and other effects have been accurately predicted, and a detailed comparison is made with experimental results. Central peaks in neutron scattering are shown to be non-dynamic in nature and no pretransition forbidden (300) reflection is predicted. The GAMMA_1_2 optic mode does not go soft at the transition, though its frequency is expected to be temperature dependent right up to room temperature. A tight binding, two (3-D) band model of the A-15 ...

Science.gov (United States)

By using a model dielectric matrix in electron self-energy evaluations the computational effort of a quasiparticle band-structure calculation for a semiconductor is greatly reduced. Applications to various systems with or without inversion symmetry, having narrow or wide band gaps, and semiconductor alloys demonstrate the reliability and accuracy of the method. Calculations have been performed for thirteen semiconducting or insulating materials: Si, LiCl, AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, InSb, and the Al{sub 0.5}Ga{sub 0.5}As and In{sub 0.53}Ga{sub 0.47}As alloys. Excellent agreement with experimental results is obtained for the quasiparticle energies for these materials. The only three exceptions, {ital E}({Gamma}{sub 1{ital c}}) of AlP, {ital E}({ital L}{sub 1{ital c}}) of AlAs, and {ital E}({ital L}{sub 1{ital c}}) of AlSb are discussed and attributed to various experimental uncertainties. Several other ...

Energy Technology Data Exchange (ETDEWEB)

The total and state-specific electron-ion recombination rate coefficients are obtained for FeI. The calculations are carried out using a new ab initio method that incorporates both the radiative and the dielectronic recombination processes in an unified and self-consistent manner. The computations employ the close coupling approximation and the R-matrix method from atomic collision theory. A 52 state close coupling eigenfunction expansion dominated by the states of the ground 3d{sup 6}4s and excited 3d{sup 7}, 3d{sup 6}4p, 3d{sup 5}4s{sup 2}, and 3d{sup 5}4s4p configurations of FeII are used in the present calculations. The important electron correlation and radiation damping effects are included via explicit coupling of autoionization and radiative channels. This is the first detailed atomic calculation for the recombination rates for FeI. The present rates are considerably higher ...

International Nuclear Information System (INIS)

Proper assessment of the hypothesis which correlates polycyclic aromatic hydrocarbons (PAHs) with the unidentified infrared emission bands requires additional experimental laboratory data. In order to address this need, thermal infrared emission studies were performed on a subset of PAHs suggested to be of astrophysical importance. It was proposed that infrared emission from interstellar PAHs occurs following absorption of an ultraviolet photon. Since energy transfer to the ground electronic state can be rapid for a species in which intersystem crossing is negligible, the emission spectrum may be viewed as resulting from an equilibrium vibrational temperature (Leger and d'Hendecourt, 1987). This has been the basis for using infrared absorption spectra to calculate the corresponding emission spectra at various temperatures. These calculations were made using room temperature infrared absorption coefficients instead of those ...

International Nuclear Information System (INIS)

For the study of radiation biology and its application to radiotherapy, the double differential cross section of electron emission from water vapor induced by 6.0 MeV alpha particle beam is measured. The energy spectra of electrons ranging 7- 10000 eV are detected by the electrostatic analyzer and micro channel plate. The measurements are made at angles between 20 and 160 degrees. With use of this data set, the radial dose distribution in water is calculated by using KURBUC code. It is the Monte Carlo type code of the electron transport process, where the track of the electron is simulated through each individual interactions including elastic scattering, ionization cross section and total excitation cross section in case that electrons with certain energy are put in the liquid-density water. In order to understand the effect of radiation when the particle flux ...

Science.gov (United States)

An estimate of the undercounted electrostatic energy terms in local-density-functional total-energy calculations for nonmetallic systems with separated electron-hole pairs is used to derive a simplified correction to density-functional - theory band gaps. The correction is evaluated for Ne, Ar, Kr, LiF, NaCl, CsCl, MgO, CaS, BaS, C, AlP, and Si. The band-gap errors are reduced from 40-50% to 10-15% for most of the systems studied. Conduction-band corrections are shown to be nearly as large as valence-band corrections in free-electron-like semiconductors. 28 references, 1 figure.

CERN Document Server

A macroscopic realization of the strange virtual particles is presented. The classical Helmholtz and the quantum mechanical Schr\\"odinger equations are analogous differential equations. Their imaginary solutions are called evanescent modes in the case of elastic and electromagnetic fields. In the case of non-relativistic quantum mechanical fields they are called tunneling solutions. The imaginary solutions of this differential equation point to strange consequences: They are non local, they are not observable, and they described as virtual particles. During the last two decades QED calculations of the imaginary solutions have been experimentally confirmed for phonons, photons, and for electrons. The experimental proofs of the predictions of the non-relativistic quantum mechanics and of the Wigner phase time approach for the elastic, the electromagnetic and the Schr\\"odinger fields will be presented in this article. The results are zero ...

International Nuclear Information System (INIS)

A crossed-electron-ion-beam experiment was used to measure the total ionization cross section for Ar"8"+ in the energy range from 50 to 600 eV. The present results are roughly in agreement with the previous measurements of Defrance et al. [Nucl. Instrum. Methods Phys. Res. B 23, 256 (1987)] above 450 eV. However, the present measurements show a significant contribution below the threshold for direct ionization. The present measurements agree with the distorted-wave calculations of Pindzola et al. [Phys. Rev. A 41, 1375 (1990)] when 3% of the incident ion beam is assumed to be in metastable states and excitation autoionization from metastable states is included.

British Library Electronic Table of Contents (United Kingdom)

The transformation mechanism of hexagonal delta phase from the disordered bcc gamma phase has not been reported before in the Zr-rich U-Zr alloy system. With the help of X-ray diffraction, transmission electron microscopy (TEM) and high-resolution TEM analyses it was shown that the gamma to delta conversion takes place by the lattice collapse mechanism of omega transformation. It was also ascertained that a higher aging temperature or time promotes the growth of all four variants of the delta phase within a parent gamma grain. In addition, ab initio electronic structure calculations showed that the bcc to hexagonal transformation, involving partial ordering of the parent bcc phase followed by (111) plane collapse, is energetically favorable.

Energy Technology Data Exchange (ETDEWEB)

Spiral orbit tribometry friction tests performed on Ni-rich Ni55Ti45 titanium ball bearings indicate that this alloy is a promising candidate for future aerospace bearing applications. Microstructural characterization of the bearing specimens was performed using transmission electron microscopy and energy dispersive spectroscopy, with NiTi, Ni4Ti3, Ni3Ti, and Ni2Ti4Ox phases identified within the microstructure of the alloy. Density functional theory was applied to predict the electronic structure of the NixTiy phases, including the band structure and site projected density of states. Ultraviolet photoemission spectroscopy was used to verify the density of states results from the density functional theory calculations, with good agreement observed between experiment and theory.

International Nuclear Information System (INIS)

During the last few decades, accuracy in photon and electron radiotherapy has increased substantially. This is partly due to enhanced linear accelerator technology, providing more flexibility in field definition (e.g. the usage of computer-controlled dynamic multileaf collimators), which led to intensity modulated radiotherapy (IMRT). Important improvements have also been made in the treatment planning process, more specifically in the dose calculations. Originally, dose calculations relied heavily on analytic, semi-analytic and empirical algorithms. The more accurate convolution/superposition codes use pre-calculated Monte Carlo dose 'kernels' partly accounting for tissue density heterogeneities. It is generally recognized that the Monte Carlo method is able to increase accuracy even further. Since the second half of the 1990s, several Monte Carlo dose engines for radiotherapy treatment planning have ...

British Library Electronic Table of Contents (United Kingdom)

By means of ab-initio electronic structure calculation and one-dimensional Boltzmann transport equation solution, we investigate the size dependent thermoelectric (TE) properties of n-type ZnO nanowires (NWs) and surface passivation effects. As demonstrated by our calculations, largest figure of merit ZT achievable in thin NWs is larger than that in wide NWs, whereas being restrained by higher demand of n-type doping. Moreover, bare NWs are superior in TE application comparing with the passivated. To compete with conventional TE materials, lattice thermal conductivity of ZnO NWs should be at least 2 orders of magnitude lower than bulk value.

International Nuclear Information System (INIS)

In the Introduction the history of the cascade probabilistic method development is described. The calculation model for different charged particles cascade probabilistic functions (CPF) was considered. A new analytical expressions for CPF for electrons, protons, alpha-particles and ions are obtained as well. A new results on mathematical analysis, algorithms, and calculation of CPF with taking into account charged particles energy losses on computer are cited. The peculiarities of these functions are analyzed. The detail analysis of these function behavior in relation from flying particles energy, target atomic number, generation and registration depth, and interactions number is carried out. The program packages in the Windows medium is developed on the visual programming languages: Visual Basic 6.0, Delphi 6.0, C++ Builder 6.0.

CERN Document Server

Searches for permanent electric-dipole moments (EDM) of atoms provide important constraints on competing extensions to the standard model of elementary particles. Recently proposed experiment with liquid $^{129}$Xe [M.V. Romalis and M.P. Ledbetter, Phys. Rev. Lett. \\textbf{87}, 067601 (2001)] may significantly improve present limits on the EDMs. To interpret experimental data in terms of CP-violating sources, one must relate measured atomic EDM to various model interactions via electronic-structure calculations. Here we study density dependence of atomic EDMs. The analysis is carried out in the framework of the cell model of the liquid coupled with relativistic atomic-structure calculations. We find that compared to an isolated atom, the EDM of an atom of liquid Xe is suppressed by about 40%.

CERN Document Server

This work presents accurate ab initio determination of the hyperfine splitting for the ground state and few low-lying excited states of 113Cd+; important candidates for the frequency standard in the microwave region, using coupled-cluster theory (CC) in the relativistic framework. The calculated hyperfine splitting are well in agreement with recent experimental results. We have also carried out the lifetimes of the 5p2P1=2 and 5p2P3=2 states, which are in well agreement with recent experimental result (Moehring et al., PRA 73 023413, 2006). The roles of different electron correlation effects in the determination of these quantities are discussed and their contributions are presented in the CC terms.

Science.gov (United States)

The plerocercoid stage of the tapeworm Spirometra mansonoides produces a functional analog of human growth hormone (hGH). Among the similarities between plerocercoid growth factor (PGF) and hGH is competition for the same receptors on rabbit liver membranes. To take advantage of this characteristic in a purification scheme for PGF, rabbit liver microsomes were solubilized in Triton X-100 and the hGH receptors were purified over an hGH affinity column. The purified receptors from six rabbit livers were coupled to Affi-Gel-10 to create a receptor affinity column which was used to purify PGF. Chromatography of crude PGF over the receptor column resulted in a 1044 fold increase in specific activity. SDS-PAGE in the presence of 2-mercaptoethanol showed that the affinity-purified PGF contained three protein bands with apparent Mrs of 27.5 K, 22 K, and 16.7 K. Injections of the partially-purified PGF into hypophysectomized rats ...

International Nuclear Information System (INIS)

The structural parameters of various Haegg phases (H or M_n_+_1AX_n phases) are studied experimentally by x-ray and electron spectroscopies, x-ray diffraction, and ab initio full potential as well as full mutiple scattering theoretical calculations. Experimentally it was found that the structure of all ternary compounds analyzed herein are relaxed. The values of the lattice parameters and relaxations obtained from ab initio calculations are in excellent agreement with those deduced from the analysis of the experimental data. The bonding scheme has been analyzed and the charge transfer between constituting atoms determined. It is demonstrated that the strength and electrical transport properties in these materials are principally governed by the metallic planes. For the solid solution (Ti_0_._5Nb_0_._5)_2AlC, the most salient result is that the basal planes are corrugated, which could explain the solid solution scattering ...

International Nuclear Information System (INIS)

The thermodynamics of the Sr-Si system is of fundamental importance for the understanding of eutectic modification of Al-Si alloys. At the same time, strontium silicides have recently been found to have potential applications in electronic devices. Renewed research efforts have led to a re-evaluation of the phase equilibria in this system, resulting in the discovery of previously undetected stable intermetallic compounds. In this work, we investigate the finite temperature thermodynamic properties of the stable (and metastable) Sr-Si intermetallics. The vibrational properties of the intermetallic compounds are calculated within harmonic theory, with quasi-harmonic corrections to account for the effects of thermal expansion. The total free energies of the compounds are computed considering vibrational and electronic contributions, as well as weak anharmonic corrections. The ground state of the system is predicted and ...

Energy Technology Data Exchange (ETDEWEB)

Simulations and experiments have been carried out to explore using a plastic scintillator as a dosimetry probe in the vicinity of a pulsed bremsstrahlung source in the range 4 to 20 MeV. Taking advantage of the tissue-equivalent properties of this detector in conjunction with the use of a fast digital signal processor near real-time dosimetry was shown to be possible. The importance of accounting for a broad energy electron beam in bremsstrahlung production, and photon scattering and build-up, in correctly interpreting dosimetry results at long stand-off distances is highlighted by comparing real world experiments with ideal geometry simulations. Close agreement was found between absorbed energy calculations based upon spectroscopic techniques and calculations based upon signal integration, showing a ratio between 10 MeV absorbed dose to 12 MeV absorbed dose of 0.66 at a distance of 91.4 m from the accelerator. This is ...

International Nuclear Information System (INIS)

We report a detailed augmented-plane-wave energy-band study and wave-function analysis of stoichiometric PdH which shows that, even though the Fermi surface of PdH is qualitatively similar to that of silver, the simple ''proton model'' is not valid. Instead, the screening of the proton in PdH is found to be larger than in an isolated H atom due, in part, to the formation of a H-Pd bonding band below the bottom of the d-band complex. This result, which is in qualitative agreement with Switendick's earlier calculation, is confirmed by ultraviolet photoemission experiments. A partial density-of-states (DOS) analysis in the energy range spanned by the six valence and conduction bands reveals the quantitative details of the bonding mechanism between the Pd and H constituents. At the Fermi energy, the high Pd d to H s DOS ratio approx. 10.3 is found to be far higher than expected in silver, despite the fact that the Fermi-surface geometry is similar. The field-induced ...

International Nuclear Information System (INIS)

Small-angle X-ray scattering method recognised to be very useful in the studies of structural problems of materials in homogeneous in nanoscale. Studies by small-angle X-ray scattering on the Al-Ag alloys are presented. The size distributions of spherical Guinier-Person zones were calculated using Vonk's and Glatter's methods. Small-angle X-ray scattering studies were performed on Al-5.0 at.%Ag alloy containing Guinier-Preson zones in the #eta#-state. For this alloy one can assume that scattering particles are of spherical shape, have uniform electron density and scatter independently. Moreover, the size distributions were calculated for Al-1.6 at.%Ag alloy containing Guinier-Preston zones in #epsilon#-state (scattering particles with not uniform electron density). Both, Vonk's and Glatter's, methods gave similar size distributions. Profiles of size distributions for Guinier-Preston zones in ...

International Nuclear Information System (INIS)

In this work, the Calibration-Free approach for Laser-Induced Breakdown Spectroscopy (CF-LIBS) was applied for the first time to radially resolved spectra emitted by a laser-induced plasma. The radial profiles of plasma temperature and electron number density were used to calculate the local relative concentration of the elements of interest. We analyzed a set of profiles of the local spectral emission coefficient obtained previously by means of spatial deconvolution of the spectra from a copper-based alloy (Cu 93, Fe 5, Mn 1, Ni 1 wt.%) laser-induced plasma. A spatially integrated spectrum of the same plasma was also analyzed for comparison purpose. The relative abundance of the minor components Fe, Mn and Ni was calculated. The results obtained from the central region of the plasma were closer to the nominal concentrations than those obtained from the spatially integrated spectrum. However, an increasing deviation was ...

Energy Technology Data Exchange (ETDEWEB)

A black neutron detector of novel design has been constructed and tested as a neutron flux monitor. The neutron time-of-flight (TOF) technique was used to measure the zero degree neutron spectrum from a subnanosecond pulsed proton beam on a thick metallic lithium target. We describe the detector, discuss the shielding arrangement and electronics, determine the low-energy cut-off. We calculate the efficiency, show spectra and compare measured zero degree differential cross-section of the {sup 7}Li(p, n{sub 0}){sup 7}Be reaction with recommended published cross-sections. (orig.).

International Nuclear Information System (INIS)

We studied the optimum plasma conditions that are required for efficient high-order harmonic generation in platinum plume. Harmonics up to the 49th order (?=16.32 nm) are analyzed under various conditions of laser-plasma interaction. Time-resolved ultraviolet spectra of platinum plasma at both optimum and nonoptimum conditions of harmonic generation are presented. We calculated the ionization states of the plasma, free electron density, and singly charged ion density at different prepulse intensities and compared them with experimental results.

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During this reporting period, the work supported under DOE Grant No. FG02-87ER40326.A003 has resulted in one publication, two papers submitted to Phys. Rev. C for publication, and one paper presented at a professional meeting. During this period, modifications were made to the interactive R-Matrix fitting computer program DSIG to include the total radiation widths in the R-Matrix calculation of the cross section. The R-Matrix analyses of n+{sup 90}Zr and n+{sup 208}Pn have already begun.

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The level structure of the doubly-odd /sup 242/Am nucleus was investigated by means of thermal-neutron-capture gamma-ray and conversion electron spectroscopy. Pair, curved-crystal, and ..beta.. spectrometers were used. The data from these measurements, combined with previous direct reaction results, permit us to establish a detailed level scheme including six new well-developed bands. Our experimental results are interpreted in the framework of the Nilsson model. Precise Gallagher-Moszkowski splittings and Newby odd-even shifts extracted from the data are compared with theoretical calculations.

Energy Technology Data Exchange (ETDEWEB)

We present ab-initio calculations of the electronic structure of small Fe clusters (1-9 atoms) on Ni(001), Ni(111), Cu(001) and Cu(111) surfaces. Our focus is on the spin moments and their dependence on cluster size and shape. We derive a simple quantitative rule that relates the moment of each Fe atom linearly to its coordination number. Thus, for an arbitrary Fe cluster the spin moment of the cluster and of the individual Fe atoms can be readily found if the positions of the atoms are known. (orig.)

Energy Technology Data Exchange (ETDEWEB)

In the 1993 running cycle of the Stanford Linear Collider electron spin polarization measurements with a Moller polarimeter at the end of the linac and a Compton polarimeter near the interaction point (IP) indicated a relative polarization loss of up to 20% across the arc. We present calculations of the depolarizing effects where variations in energy, energy spread and transverse emittance as well as changes in orbit and initial spin orientation are taken into account. We compare our results with measurements and conclude that, in standard operating conditions, the relative polarization loss is only 3+/-2%.

International Nuclear Information System (INIS)

The existence of characteristic longitudinal optical and transverse optical phonons of cubic ZnO in ZnO nano-tetrapods is determined by Raman spectroscopy and first-principles calculations. Stacking sequence change at the boundary of the core and legs is also identified by high-resolution transmission electron microscopy. Based on this experimental and theoretical evidence, we demonstrate that the lattice structure of ZnO nano-tetrapods is hierarchical with a zinc blende core connecting to four wurtzite legs. Furthermore, we establish the atomic configuration and propose a formation mechanism induced by Laplace pressure in the initial growth stage of ZnO nano-tetrapods.

International Nuclear Information System (INIS)

We apply our previously developed first-principles nonlocal pseudopotentials (obtained for all atoms of rows 1--5 in the Periodic Table) to study self-consistently the electronic structure of Si and Ge and the transition metals Mo and W. For Si and Ge we find that the first-principles pseudopotentials yield valence-band states in good agreement with the empirically adjusted pseudopotential and photoemission data, whereas the low conduction-band states appear to be consistently lower in energy due apparently to incomplete cancellation of the self-interaction effects. The calculated x-ray scattering factors (obtained by core orthogonalization of the pseudo-wave-functions) are in excellent agreement with experiment. The self-consistent valence charge density shows a distinct elongation of the covalent bond along the internuclear axis, in good agreement with the experimentally synthesized density. The systematic deviations of the empirical ...

International Nuclear Information System (INIS)

The relationship between the current density distribution and the electron density profile during the flat-top phase of Ohmic discharges in TEXTOR has been investigated by means of far-infrared interferometry and polarimetry. It is found that neither gradual nor rapid changes of the electron density distribution (induced by continuous gas feed or pellet injection) alter the current profile significantly. The conclusion is drawn from the temporal evolution of the measured Faraday rotation signals #alpha#_e_x_p(x,t) which are proportional to the line integrals of n_c times the poloidal magnetic field component B_p_c along the probing beam paths (x is the distance of a chord from the plasma centre). By taking into account the known variation of the density profile but keeping the current distribution fixed, theoretical signals #alpha#_s_i_m(x,t) can be calculated which match the observed waveforms very well without any need to ...

International Nuclear Information System (INIS)

Modeling free-electron laser (FEL) oscillators requires calculation of both the light-beam interaction within the undulator and the light propagation outside the undulator. We have developed a paraxial optical propagation code that can be combined with various existing models of gain media, for example, Genesis 1.3 for FELs, to model oscillators with full paraxial wave propagation within the resonator. A flexible scripting interface is used both to describe the optical resonator and to control the codes for propagation and amplification. To illustrate its capabilities, we numerically investigate two significantly different FEL oscillators: the free-electron laser for infrared experiments (FELIX) system and the vacuum-ultraviolet (VUV)-FEL oscillator of the proposed high-gain fourth generation light source. For the FELIX system, we find that diffraction losses are a considerable part of the single-pass cavity loss (at a ...

CERN Document Server

In this article we derive longitudinal impedance and wake function for an undulator setup with arbitrary undulator parameter, taking into account a finite transverse size of the electron bunch. Earlier studies considered a line density-distribution of electrons instead. We focus our attention on the long-wavelength asymptote (compared with resonance wavelength), at large distance of the electron bunch from the undulator entrance compared to the overtaking length, and for large vacuum-chamber size compared to the typical transverse size of the field. These restrictions define a parameter region of interest for practical applications. We calculate a closed expression for impedance and wake function that may be evaluated numerically in the most general case. Such expression allows us to derive an analytical solution for a Gaussian transverse and longitudinal bunch shape. Finally, we study the feasibility ...

Energy Technology Data Exchange (ETDEWEB)

Graft copolymerization of sodium styrene sulfonate (SSS) onto electron beam (EB) irradiated poly(vinylidene fluoride) (PVDF) films was investigated to find out a simple preparation process for sulfonic acid proton exchange membranes with respect to monomer concentration, absorbed dose, temperature, film thickness and storage time. The reaction order of the monomer concentration and absorbed dose of grafting was found to be 2.84 and 1.20, respectively. The overall activation energy for graft copolymerization reaction was calculated to be 11.36 kJ/mol. The initial rate of grafting was found to decrease with an increase in the film thickness. The trapped radicals in the irradiated PVDF films remained effective in initiating the reaction without considerable loss in grafting level up to 180 days, when stored under -60 {sup o}C. The presence and distribution of polystyrene sulfonate grafts in the obtained membranes were observed by Fourier transform ...

International Nuclear Information System (INIS)

We have calculated the on-axis spectrum of spontaneous radiation emitted by an electron moving along a planar undulator that has a magnetic profile along the axis that approximates a square wave. (This could be obtained in practice by driving a ferromagnetic undulator into saturation by excessivecurrent in the windings.) We find considerable enhancement of the harmonic radiation spectrum. We compare the harmonic power emitted by an electron moving through an undulator having a sine-wave field profile with the radiation emitted from an undulator having a square-wave profile; the latter is approximated by the first three Fourier components of the undulator magnetic field profile along the axial direction. Examples are computed for 40MeV electrons taking K1 is greatly enhanced for the approximate square-wave magnetic profile: the ratio of the power emitted at f=5 by the square-wave undulator to that of the ...

International Nuclear Information System (INIS)

The NRL Long Pulse Induction Linac is being employed in a Free Electron Laser (FEL) experiment. The authors present results of beam transport and focusing experiments as well as measurements of the output radiation generated by various magnetic wigglers. The electron gun of the accelerator presently has a 17-cmdiam. cold cathode which is located in a nearly zero magnetic field (B /SUB z/ less than or equal to 5 G). The gun voltage is flat to within approx. = + or - 5% for 1.5 #mu#sec with this graphite brush cathode. The beam is focused by a series of solenoidal coils as it propagates through the 4-m-long accelerator."2 A solenoidal field which can be varied from 1-10 kG confines the beam in the FEL interaction region. Previous experiments were limited by poor beam transport, focusing, and matching into the relatively large solenoidal field in the FEL region. By smoothing the axial magnetic field profile in the accelerator and making a more ...