Abstract: The mean square charge radii and the quadrupole moments of Ca nuclei are discussed in the light of theoretical predictions. The very peculiar dependence of the charge radii on the mass number between double magic40Ca and double magic48Ca can be ascribed to changes of the nuclear deformation, whereas the volume of the nuclear charge remains constant for all the Ca isotopes. Furthermore, correlations between nuclear charge radii and binding energies are discussed.

Abstract: The effect of partial charge transfer on the observed capacity of an electrode adsorbing a species from solution is discussed in a general way for the condition of constant fraction of charge transferred. It is confirmed that the width of the peaks is primarily determined by the interaction between adsorbed species. A simple model in which the degree of charge transfer changes rapidly with electrode potential is suggested. This may account for some of the sharp peaks observed experimentally.

Abstract: A self-consistent pseudopotential approach using a mixed-basis set (plane waves plus localized orbitals) is used to obtain the valence charge density and electronic structure of ${\mathrm{V}}_{3}$Si. The calculated charge density is compared with the results determined from x-ray measurements. Both the experimental and calculated charge densities show a piling up of charge between V atoms along the V-V chain. To determine the bonding of this compound arising from the various interactions, V-V, Si-Si, and V-Si, we have also calculated the charge density for ${\mathrm{V}}_{3}^{*}$ (chain only) and Si (bcc). Taking the difference between the charge density of ${\mathrm{V}}_{3}$Si and that of the ${\mathrm{V}}_{3}^{*}$ and Si combined, we examined the charge transfer coming from the V-Si interaction. The resulting bonding is covalent between V atoms along the chains and metallic between V and Si. The $E$ vs $k$ dispersion from $\ensuremath{\Gamma}$ to $X$ was examined and found to compare well with the recent angle-resolved photoemission data of Aono, Himpsel, and Eastman.

Abstract: A charge density distribution study, based on ab initioSCF–6-31G wave functions, on the optimized geometry of 1,2-dioxethane indicates its high instability which results from (i) the high ring strain, (ii) the large amount of charge contained on the nonbonded sides of the oxygen nuclei, and (iii) the weak binding character of the charge density in the OO bond region. The redistribution of the charge density when 1,2-dioxethane undergoes change in its nuclear configuration has been discussed. This redistribution of charge along the reaction path (the dissociation of 1,2-dioxethane to formaldehyde products) shows clearly the preceding nature of the electron cloud. The characteristic features of the charge density distribution of the two Hartree–Fock solutions to which the SCF procedure converges have been analyzed and discussed.

Abstract: The charge density distribution in the crystal structure of 9-methyladenine at 126 K has been determined from X-ray diffraction data (Mo Ka) for 4002 reflections with F > 3a(F) and sin 0/2 < 1.0/~-l. The nuclear positional parameters for all atoms, and anisotropic thermal parameters for the H atoms were assumed to have values determined from a previous neutron structure determination. The electronic charge density was analyzed in terms of Stewart's rigid pseudoatom model, using restricted Slater radial functions and complete angular multipole terms extending to octa0567-7408/81/081584-08501.00 poles for C and N and quadrupoles for H pseudoatoms. The least-squares refinement converged with R w = 0.030. The net charges on atoms N(1), N(7) and N(3) are consistent with this order of decreasing preference as sites for hydrogen bonding and protonation of adenine derivatives. In the purine C N bonds there is a correlation between decreasing peak deformation density and increasing bond length. The charge distribution in the two N H . . . N interactions is consistent with the importance of Coulombic interactions for hydrogen bonding. There are dipole deformations at the C H and N H hydrogen atoms which enhance the charge density in the bonding region. Unexpectedly, © 1981 International Union of Crystallography B. M. C R A V E N AND P. BENCI 1585 these deformations are significantly stronger for the C H groups. It is suggested that these polarizations are involved in the short C ( 8 ) H ( 8 ) . . . O interactions which occur in the crystal structures of several purine derivatives.

Abstract: The distribution with cm rapidity,y, of the net charge of hadrons produced inK − p interactions at 110 GeV/c is presented and compared withK − p and π- p data at several energies from 10 to 360 GeV/c In both reactions and at all energies the net charge changes sign from positive to negative aty∼0 The total net charge in the forward direction is −070±002 at 110 GeV/c It decreases with increasing energy and the results are consistent with a total net forward charge of −10 at infinite energies These results imply that the fragments of the beam and target particles are far from being completely separated even at the highest energies available at present accelerators

Abstract: An approximative description is applied for the evaluation of charge states of fast ions moving in solids and gaseous media. Based on Schrodinger electron states we calculated impact parameter dependent probabilities for the capture and loss of electrons within the framework of the Binary Encounter Model. In an incoherent, statistical way we obtained the charge exchange probabilitiesP(f,i;b) and the corresponding cross sectionsσ(f,i). The mean charge and the equilibrium distribution for Ar-N2 collisions are determined by the solution of a system of coupled differential equations.

Abstract: Abstract The derivation of some Zeeman parameters for FClCO is reconsidered and the corrected values are reported.

Abstract: A CTD line comprising a plurality of CTD elements in which isolating bridges (DOX), in particular of the type of thick oxide bridges or channel-stop regions, are provided in the charge transport direction for the purpose of charge division. The object of the invention is to provide charge division facilities which make it possible to achieve any desired division ratio without the influence of manufacturing tolerances being manifested in a troublesome manner. According to the invention, this problem is solved in that, for the purpose of achieving a specified charge division ratio, the charge division is carried out in more than one step in a manner such that the isolating bridges (DOX) for consecutive division steps are so arranged that a charge division in a ratio of about 1:1 results for the individual step, and in that, between the division steps (A1, B1, A1, B1, A2, B2, A3, B3), summation sections (C1, C2, C3) are provided in which, with the exception of only one partial charge (A1, A2, A3), all the other partial charges (B1; B1 + B2; B1 + B2 + B3) are summed.

Abstract: The mechanism of the shift of the charge transfer band ina three-component donor-acceptor system due to collective long-range Coulomb interaction is considered. Correlations determining the critical value of the concentration of a third component, at which a dramatic leap of the charge transfer band to the long-wave region occurs, are obtained. [Russian Text Ignored].

Abstract: A model for solute-solvent interactions is considered, in which the solute molecule is placed in a cavity surrounded by a dielectric, as originally treated by Kirkwood and Westheimer. In the present version, each atom of the solute molecule is assigned a polarizability and a fixed partial charge, determined by semiempirical methods. These charges induce dipole moments at the atoms and polarize the dielectric. Each induced dipole is calculated by a rigorous treatment of its interactions with the charges and dipoles of the other atoms and with the dielectric. The electrostatic free energy for the molecule is determined as the reversible work to polarize the atoms and the surrounding dielectric and to assemble the charges and induced dipoles in their final positions within the cavity. In turn, molecular dipole moments and free energies of proton and electron transfer among related molecules may be calculated. Explicit formulas are derived for the case of a spherical cavity. Semiempirical determinations for some of the input parameters re­ quired by this model were made for several groups of related compounds, based on experimental dipole moments and free energies of charge transfer at 25°C. Generally, single most stable conformations of the molecules were used, and systematic procedures were developed to center each molecule inside its cavity and to generate the cavity radii. In this manner, a single radius increment (used to generate cavity radii based on molecular size and shape) and set of atom charges for the carboxyl and carboxylate groups of six monoand dicarboxylic acids were determined, for which the calculated free energies of proton transfer with acetic acid in water agreed with experimental values to within an average deviation of 0.65 kJ/mol. When these same charges were used for calcula­ tions of proton transfer between the rather elongated bicyclo[2.2.2]octane1-carboxylic acid and the 4-substituted acid in water, the radius increo ment s used had to be modified by as much as 0.12 A to produce comparable agreement with experiment. Moreover, a single set of atom charges for the amino groups of five primary amines in the gas phase was determined, for which the calculated free energies of electron transfer with methylamine and calculated dipole moments agreed with the corresponding experi­ mental values to within average deviations of 2.52 kJ/mol and 0.13 D, respectively. Finally, a series of calculations was done for the mole­ cules CXY^, CX^Yg, and CX^Y (X, Y = H, F, CI, Br, or I) to determine single sets of charges for atoms X and Y which produced agreement with experimental gas phase dipole moments to within an average deviation of 0.09 D. These results suggest that free energies of charge transfer may be explained largely in terms of electrostatic free energies. In ad­ dition, it was noted that interactive atom polarization contributes significantly to the total molecular dipole moment.

Abstract: A simplified version of the fragmentation theory is developed. The authors have shown that the time evolution of charge distributions in the systems 86Kr+92,98Mo is very well described by a one-dimensional time-dependent Schrodinger equation in the charge asymmetry coordinate with a friction term of Kostin type (1972). For kinetic coefficients they took the values given by the cranking formula, while for the potential a parabola fitted to the fragmentation potential computed at the touching radius with the binding energies of the reaction partners with fixed mass numbers but different charges was used. As the initial condition a Gaussian distribution centred at the charge asymmetry of the reaction partners with a width of a few charge units was used. The time was assumed to be proportional to the energy dissipated.

Abstract: The charge transfer of ${\mathrm{N}}^{2+}$ and ${\mathrm{C}}^{3+}$ in collisions with atomic hydrogen at thermal energies is studied. Adiabatic molecular eigenfunctions, potential-energy surfaces, and nuclear coupling matrix elements are calculated, and a transformation is effected to a diabatic basis in terms of which the collision problems are solved. The emission characteristics of the spectrum resulting from charge transfer are presented.

Abstract: We investigate the behaviour of the vacuum charge around a supercritical nucleus withZ>137 in dependence on the nuclear radius. The screening effects are considered in a quasiclassical approximation. We show that in the point nucleus limit the nuclear charge is screened by the vacuum charge up toZ=137. This means that the coupling strength of a point charge in QED cannot be larger than 1. The influence of the heavier leptons is also discussed.