Results 261 to 270 of about 878,894 (294)
Some of the next articles are maybe not open access.
Electron-pair densities of singly charged atoms
Chemical Physics Letters, 1999Abstract For the singly charged 53 cations from Li + to Cs + and 43 anions from H − to I − in their ground states, spherically averaged electron-pair intracule (relative-motion) density h ( u ), extracule (center-of-mass-motion) density d ( R ), and their moments 〈 u n 〉 and 〈 R n 〉 are examined, where u and R are the interelectronic ...
Hisashi Matsuyama, Toshikatsu Koga
openaire +1 more source
Electronic charge density distributions in tetrathiafulvalene derivatives
European Polymer Journal, 1998We have calculated electronic charge density distributions for typical representatives of tetrathiafulvalenes. We have applied a combined semi-empirical and ab initio method to perform these calculations because of the complexity of these molecules. Calculations have unambiguously shown an essential influence of modifications of the back-bone aromatic ...
I.V. Kityk +5 more
openaire +1 more source
Electronic charge densities and the recursion method
Philosophical Magazine B, 1984Abstract The recursion method is generalized to deal with the calculation of the electronic charge density and off-diagonal elements of the Green function. The method, which produces block tridiagonal Hamiltonians, is described and illustrated for diamond where the charge density is found to compare favourably with previous calculations.
R. Jones, M. W. Lewis
openaire +1 more source
Electron (charge) density studies of cellulose models
Cellulose, 2013Introductory material first describes electron density approaches and demonstrates visualization of electron lone pairs and bonding as concentrations of electron density. Then it focuses on the application of Bader’s Quantum Theory of Atoms-in-Molecules (AIM) to cellulose models.
Alfred D. French +3 more
openaire +1 more source
Density functionals from models of the electronic charge density
1981The well known Thomas-Fermi theory with its subsequent development, provides a local density functional in terms of powers of the free electron gas parameter p1/3. For spherically symmetric charge densities, additional terms including 1/r, 1/r2, ∂/∂r and ∂2/∂r2 should be studied.
Jaime Keller +2 more
openaire +1 more source
Unconventional Charge Density Wave Arising from Electron–Phonon Interaction
Journal of Superconductivity and Novel Magnetism, 2007We report of a theoretical study on quasi-one dimensional unconventional charge density wave (UCDW) driven by electron–phonon interaction. Within mean field theory, we find that the wavevector dependence of the coupling leads to a momentum dependent single particle gap on the Fermi surface.
Ványolos, A., Dóra, B., Virosztek, A.
openaire +2 more sources
Electron charge densities at conduction-band edges of semiconductors
Physical Review B, 1986We demonstrate that both the empirical pseudopotential method (EPM) and the linear combination of atomiclike orbitals (LCAO) approach are capable of producing consistent electronic charge distributions in a compound semiconductor. Since the EPM approach is known to produce total valence electron charge densities which compare well with experimental x ...
, Richardson +3 more
openaire +2 more sources
Charge-density waves with electron-electron interactions
Physical Review B, 1985, Horovitz, , Sólyom
openaire +2 more sources
Electronic Density of States for Quasi-One-Dimensional Charge Density Waves
Journal of the Physical Society of Japan, 1987By making use of the phase representation for the quasi-one-dimensional system consisting of linear chains with Tomonaga-Luttinger model, the electronic density of states for the charge density waves is calculated at zero temperature in order to examine the effect of the one-dimensional (1-D) fluctuation which originates in the intrachain interaction ...
openaire +1 more source
Electron charge density and electron momentum distribution in magnesium oxide
Acta Crystallographica Section B Structural Science, 1986CAUSA', Mauro +3 more
openaire +2 more sources