Published 1986
| Version v1
Book
Electron densities in solid compounds
Description
Different exchange-correlation potentials and their effects on properties of atoms, molecules, and solids have been discussed by several authors in literature, thus only some important results are summarized in this paper. Then the authors emphasize applications to solids and focus on electron densities in various compounds (TiC, TiN, TiO, MgO, and NaF), where the authors discuss differences in the chemical bonding. An attempt is made to interpret band-structure results in a molecular-orbital language in order to bridge the gap between the physicist's band picture and the chemist's bond picture
Additional details
Publishing Information
- Publisher
- Plenum Press.
- Imprint Place
- New York, NY (USA)
- Imprint Title
- Local density approximations in quantum chemistry and solid state physics
- Journal Page Range
- p. 605-616.
Conference
- Title
- Local density approximations in quantum chemistry and solid state theory conference.
- Dates
- 10-12 Jun 1982.
- Place
- Copenhagen (Denmark).
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 18062729
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- ATOMIC MODELS; BAND THEORY; BINDING ENERGY; CHARGE DENSITY; CRYSTAL LATTICES; ELECTRON CORRELATION; ELECTRON DENSITY; ENERGY GAP; LATTICE PARAMETERS; MAGNESIUM OXIDES; MOLECULAR ORBITAL METHOD; PHYSICAL CHEMISTRY; QUANTUM MECHANICS; SODIUM FLUORIDES; TITANIUM CARBIDES; TITANIUM NITRIDES; TITANIUM OXIDES; VALENCE
- Descriptors DEC
- ALKALI METAL COMPOUNDS; ALKALINE EARTH METAL COMPOUNDS; CARBIDES; CARBON COMPOUNDS; CHALCOGENIDES; CHEMISTRY; CORRELATIONS; CRYSTAL STRUCTURE; ENERGY; FLUORIDES; FLUORINE COMPOUNDS; HALIDES; HALOGEN COMPOUNDS; MAGNESIUM COMPOUNDS; MATHEMATICAL MODELS; MECHANICS; NITRIDES; NITROGEN COMPOUNDS; OXIDES; OXYGEN COMPOUNDS; SODIUM COMPOUNDS; TITANIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS