Nitramines and related N-nitro compounds have attracted significant attention owing to their use in rocket fuel and as explosives. The charge density of 1-nitroindoline was determined experimentally and from theoretical calculations. Electron-density refinements were performed using the multipolar atom formalism. In order to design the ideal restraint strategy for the charge-density parameters,...

By orbit-limited motion (OLM) theory and the kinetic model, currents carried by electronsand ions on the dust grain are obtained and the effects of temperature and drift velocity of ions on thedust grain electrical potential are considered. The calculations were performed for finding the role of densities of dust grains and ions on the dust grain electrical potential which is the ma...

Ferroelectric domain structure has been formed under the action of electron beam scanning in congruent lithium niobate single crystal covered by surface dielectric layer. The obtained types of the domain patterns have been considered as subsequent stages of domain structure evolution. The dependence on irradiated charge density of domain density, length, and period of domain rays and stripe dom...

Recent studies on applications of the information theoretic concepts to molecular systems are reviewed. This survey covers the information theory basis of the Hirshfeld partitioning of molecular electron densities, its generalization to many electron probabilities, the local information distance analysis of molecular charge distributions, the charge transfer descriptors of the donor-acceptor re...

We present a density functional theory (DFT) study on charge-transport related properties in a series of discotic systems based on 1,3,5-triazine and tris[1,2,4]triazolo[1,3,5]triazine central cores as electron acceptor units, and phenyl-thiophene and N-carbazolyl-thiophene segments as electron donor units. The presence of both electron donor and acceptor moieties in the π-conjugated core could...

The electron density difference map, ∆ρ(r)= ρ(r)Cryst ρ(r)IAM, here defined as the difference between the electron density of a crystal, ρ(r)Cryst, and that of the equivalent independent atom model (IAM), ρ(r)IAM, represents one of the quantum mechanical characteristics central for developing fundamental understanding of materials. Convergent beam electron diffraction (CBED) experiments perform...

We calculate the exact Kohn-Sham potential that describes, within time-dependent density-functional theory, the propagation of an electron quasiparticle wave packet of nonzero crystal momentum added to a ground-state model semiconductor. The potential is observed to have a highly nonlocal functional dependence on the charge density, in both space and time, giving rise to features entirely lacki...

As a rst approximation, a metal can be modelled as an electron gas. A non-interacting electron gas has a continuous spectrum of electron-hole pair excitations. At each wavevector ~ Q with j~ Qj less than the maximum Fermi surface spanning vector (2kF ) there is a continuous set of electron-hole pair states, with a maximum energy but no gap (the minimum energy is zero.) Once the Coulomb interact...

FOX-7 (1,1-diamino-2,2-dinitroethylene) recently is expected as a relatively new energetic material with high-performance and low sensitivity. The RHF and MP2 levels and DFT method with B3LYP functional with aug-cc-pVDZ basis set have been used for obtaining equilibrium geometry and Rho function (electron density distribution). By the aid of fundamental physical theorems implemented in the ...