Showing papers on "Partial charge published in 1983"
TL;DR: In this paper, a quantum theory of the elementary act of a proton ion discharge at the electrode is presented, which represents a generalization of an earlier approach to the proton transfer and takes into account the modulation of the charge of the adsorbed atom by fluctuations of the medium polarization.
50 citations
TL;DR: In this article, self-consistent band structure calculations have been used to calculate the cohesive energy of UO2, and the computed cohesive energy was 1.641 Ry/formula unit compared with an experimental value of 1.614 Ry/Formula unit.
35 citations
TL;DR: In this paper, the anisotropic charge distributions were found around a Re atom, which is attributable to the pi bond formed by Re 5d (t2g) and O 2p electrons.
Abstract: The charge densities in ReO3 were investigated by the X-ray structural analysis. The anisotropic charge distributions were found around a Re atom, which is attributable to the pi bond formed by Re 5d (t2g) and O 2p electrons. The calculated difference electron density map by the DV-X alpha cluster method supports qualitatively the present observation. The measured thermal vibrations of oxygen atoms were highly anisotropic. The M-mode oxygen displacements will be readily enhanced by the existence of high pressures.
13 citations
TL;DR: In this article, the electronic density of states and the charge distribution using a Weaire-Thorpe tight binding hamiltonian, which was generalized to include Hydrogen atoms, were calculated using the recursion method.
Abstract: In order to obtain insight into the microscopic properties of a-Si:H we have calculated the electronic density of states and the charge distribution using a Weaire-Thorpe tight binding hamiltonian, which was generalized to include Hydrogen atoms. The calculations made use of the recursion method. The parameters were determined by fitting the density of states of the valence bands to photoemission data. The charge distribution is found to be characterized by an average chemically induced charge transfer of about .3e from Silicon to Hydrogen, and disorder induced spatial charge fluctuations of the order of .05e. The corresponding potential fluctuations are estimated. The results are compared with experiment.
11 citations
TL;DR: The K-absorption edge of copper in different copper systems was studied using a 40 cm Cauchoistype bent crystal spectrograph in this article, and it was observed that the K-edge shifts towards the high-energy side in all the copper systems under study (except in Cu2O).
Abstract: The K-absorption edge of copper in different copper systems is studied using a 40 cm Cauchoistype bent crystal spectrograph. It is observed that the K-edge shifts towards the high-energy side in all the copper systems under study (except in Cu2O). This indicates that the copper ion behaves as a cation (except in Cu2O). The shift is correlated with the partial charge on an absorbing ion in the system and the correlation is found to be linear. The partial charge on the copper ion in the systems chalcopyrite, copper perchlorate, and copper fluoborate is determined from the plot of the chemical shift versus the partial charge.
8 citations
IBM1
TL;DR: In this paper, it was pointed out that small, electronegative adatoms like H and O exhibit very small dipole moments even though they may show appreciable charge transfer.
7 citations
TL;DR: In this article, the authors investigated the adsorption of electronegative or electropositive atoms at anion or cation sites of a relaxed GaP (110) surface.
Abstract: Chemisorption of electronegative or electropositive atoms at anion or cation sites of a relaxed GaP (110) surface is investigated in the TB approximation, with parameters corresponding to fluor or lithium adsorption. Local densities of states and the dependences of the surface Fermi energy, partial charge injection, adsorption energy, and adsorption equilibrium upon the adsorption density are reported.
Chemisorption elektronegativer oder elektropositiver Atome an Anion- oder Kationplatzen einer relaxierten GaP (110)-Oberflache wird in TB-Naherung untersucht; die gewahlten Parameter entsprechen Fluor- oder Lithiumadsorption. Lokale Zustandsdichten und Abhangigkeiten der Oberflachen-Fermienergie, Partialladungsinjektion, Adsorptionsenergie und des Adsorptionsgleichgewichtes von der Adsorptionsdichte werden angegeben.
6 citations
5 citations
TL;DR: In this article, the partial ionicity of oxygen-stabilized Ti 2 Ni-type compounds was deduced from the measured core-electron binding energies, which are intermediate between the respective values for TiO 2 and for the pure elements (Ti 0, O 2 ).
5 citations
Patent•
14 Nov 1983
TL;DR: In this paper, a control partial charge program setter 14 is added which gives coefficients k1 and k2 of control partial charges to a deviation region detector 10, and the detector 10 uses coefficients k 1 and k 2 to detect the deviation region.
Abstract: PURPOSE:To eliminate unnecessary device operations and hunting, by dividing one day into several time zones and setting a coefficient of control partial charge in each time zone by a program. CONSTITUTION:A control partial charge program setter 14 is added which gives coefficients k1 and k2 of control partial charge to a deviation region detector 10. Coefficients k1 and k2 of control partial charge in each of time zones into which one day is separated are programmed in this setter 14, and set coefficients are read out for every time zone and are inputted to the detector 10. The detector 10 uses coefficients k1 and k2 to detect a deviation region. By adding this control partial charge program setter, proper coefficients of control partial charge are always obtained, and the deviation region is detected surely. Consequently, unnecessary device operations and hunting are eliminated.
TL;DR: In this article, the cobalt K absorption edge in the four complexes Co(CH3COCHCOCH3), Co(C6H5C2N5H6)3(NO3)3,(Co(NH3)5H2O)Cl3 and Co(NH 3)5HO)(NO 3)3 has been investigated.
Abstract: The cobalt K absorption edge in the four complexes Co(CH3COCHCOCH3)3, Co(C6H5C2N5H6)3(NO3)3,(Co(NH3)5H2O)Cl3 and (Co(NH3)5H2O)(NO3)3 has been investigated. The structures A, B and C observed in the edges of the first two complexes are assigned the transitions 1s to 3eg, 1s to 4tlu and partly (2t2u+2t1g+3t2g), and 1s to 5t1u respectively and in the other two complexes the structures are assigned the transitions 1s to 3eg, 1s to 3a1g and partly 4t1u, and 1s to 5t1u respectively. It has been observed that the position of the structures depends upon the partial charge on an absorbing ion in the complex.
TL;DR: In this paper, it was shown that a molecular ion with a more localized charge distribution gives rise to a larger solvation energy, which is analogous to that of a localized core-hole function giving a better description of valence electron relaxation.
TL;DR: In this paper, the moments of the nuclear charge distribution were derived from the size and shape of the system, from the internal redistribution induced by the Coulomb repulsion, and from the diffuseness of the surface.
TL;DR: In this paper, a six site potential model for liquid acetonitrile was developed based on atomic interaction parameters taken from studies of other liquids and partial charges derived by ab initio calculations, which yields results in good agreement with experimental data on the thermodynamics, structure, self diffusion coefficients and reorientational correlation times of the liquid.
Abstract: A six site potential model has been developed for liquid acetonitrile, based on atomic interaction parameters taken from studies of other liquids and partial charges derived by ab initio calculations. When used in molecular dynamics simulations, the model yields results in good agreement with experimental data on the thermodynamics, structure, self diffusion coefficients and reorientational correlation times of the liquid.