Results 251 to 260 of about 5,088,086 (295)

Iterative Atomic Charge Partitioning of Valence Electron Density

Journal of Computational Chemistry, 2019
We propose an atomic charge partitioning scheme, iterative adjusted charge partitioning (I‐ACP), belonging to the stockholder family and based on partitioning of the valence molecular electron density. The method uses a Slater‐type weighting factor cAr2n–2exp(–αAr), where αA is a fixed parameter and cA is determined iteratively.
Alexander A. Voityuk, Sergei F Vyboishchikov   +1 more
exaly   +4 more sources

On the electron delocalization in cyclopropenylidenes – An experimental charge-density approach

Inorganica Chimica Acta, 2008
Abstract The extent and nature of cyclic electron delocalization in free and coordinated cyclopropenylidene carbenes has been analyzed by combined experimental and theoretical charge-density studies. The significant asymmetry of the C–C bond lengths in substituted cyclopropenylidene carbenes was identified as cooperative effect which depends on ...
Wolfgang Scherer, Maxim Tafipolsky, Karl Öfele   +2 more
exaly   +2 more sources

Electronic charge density of V3Si

Solid State Communications, 1981
Abstract The electronic charge density of V 3 Si has been calculated using a self-consistent version of the linear-augmented-plane-wave (LAPW) method. The results exhibit a substantially nonspherical charge distribution at and beyond the V 3 d -shell maximum, directional-bonding along the V -atom chains, and a net charge transfer from Si to
L.F. Mattheiss, D.R. Hamann
openaire   +1 more source

Atomic-charge convexity and the electron density at the nucleus

Physical Review A, 1990
The convexity of the spherically averaged electron density \ensuremath{\rho}(r) of neutral atoms with Z\ensuremath{\le}54 is numerically studied in a Hartree-Fock framework. It is found that \ensuremath{\rho}(r) is convex for Z=1, 2, 7--15, and 33--44, while for the rest of the atoms it presents a small ``nonconvex'' region.
, Angulo, , Dehesa, , Galvez
openaire   +2 more sources

Transformation from metallic electron charge density to electron momentum density

Journal of Physics: Condensed Matter, 1989
There is no direct and exact relation between the electron charge density, rho (r), and electron momentum density, gamma (p). Two approximate methods for transforming from rho (r) to gamma (p) developed in the literature are briefly outlined, and these two methods are applied to metallic Al, V, and Cu.
R M Singru, R R Mishra
openaire   +1 more source

Electron Tunneling in Charge-Density and Spin-Density Waves

MRS Proceedings, 1989
ABSTRACTFirst we calculate the tunneling density of states of quasi-two dimensional charge density waves (CDW) or spin density waves (SDW) in the presence of impurity scattering. Second, we consider the tunneling current between two CDWs or two SDWs. We point out the existence of new contribution, which gives rise to the a.c.
X. Z. Huang, K. Maki
openaire   +1 more source

Electronic charge densities and the recursion method

Philosophical Magazine B, 1984
Abstract 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

Density functionals from models of the electronic charge density

1981
The 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, Cristina Keller, Carlos Amador   +2 more
openaire   +1 more source