Results 221 to 230 of about 4,907 (256)

The Mechanics of and an Equation for the Electronic Charge Density

1984
Through a study of the topological theory of atoms in molecules, one is led to a description of the mechanics of the charge density in terms of a stress tensor. The stress tensor ↔σ is totally determined by the first — order density matrix. Quantum mechanics yields a differential force law which equates the divergence of σ to the force density derived ...
R. F. W. Bader, Hanno Essén
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Halogen Bonding: A Study based on the Electronic Charge Density

The Journal of Physical Chemistry A, 2009
Density functional theory (DFT) and atoms in molecules theory (AIM) were used to study the characteristic of the noncovalent interactions in complexes formed between Lewis bases (NH(3), H(2)O, and H(2)S) and Lewis acids (ClF, BrF, IF, BrCl, ICl, and IBr).
Nancy J Martinez, Amezaga, Silvana C, Pamies, Nélida M, Peruchena, Gladis L, Sosa   +3 more
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Electronic charge density in simple metals

Solid State Communications, 1978
Abstract The valence electron density is calculated for aluminum, magnesium, and sodium using an OPW-based pseudopotential method. The Fourier transform of the charge density is used to calculate atomic form factors which compare very well with experimental X-ray scattering form factors.
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Charge density waves in strongly correlated electron systems

Reports on Progress in Physics, 2016
Strong electron correlations are at the heart of many physical phenomena of current interest to the condensed matter community. Here we present a survey of the mechanisms underlying such correlations in charge density wave (CDW) systems, including the current theoretical understanding and experimental evidence for CDW transitions.
Chih-Wei, Chen, Jesse, Choe, E, Morosan
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Electron charge densities at conduction-band edges of semiconductors

Physical Review B, 1986
We 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, , Cohen, , Louie, , Chelikowsky   +3 more
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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.
Sergei F. Vyboishchikov, Alexander A. Voityuk   +1 more
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Transformation from metallic electron charge density to electron momentum

Solid State Communications, 1986
Abstract Electron momentum densities (EMD) in Al, V, Cr and Cu metals have been estimated from the metallic electron charge densities by applying the procedure of Burkhardt, Konya and Coulson and March. The procedure has provided spherically averaged EMD from which corresponding Compton profiles, J ( q ) and 〈 p n 〉 expectation values have been ...
R.R. Mishra, R.M. Singru
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Electronic charge density distributions in tetrathiafulvalene derivatives

European Polymer Journal, 1998
We 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, B. Sahraoui, G. Rivoire, J. Kasperczyk, M. Czerwiński, M. Salle   +5 more
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Radiative correction to the electron charge density in the hydrogen atom

Physical Review A, 1993
The radiative correction to the electron charge-density distribution \ensuremath{\delta}\ensuremath{\rho}(r) in the hydrogen atom due to the self-interaction and vacuum polarization is calculated in the leading order of perturbation theory. For large distances [r\ensuremath{\sim}1/(m\ensuremath{\alpha})] this correction is small, whereas for small r ...
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Electron-pair densities of singly charged atoms

Chemical Physics Letters, 1999
Abstract 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
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