Calculated electron density distributions in ScS and Sc/sub 3/S/sub 4/

Journal Article · Sat Mar 01 04:00:00 EST 1986 · J. Solid State Chem.; (United States)

DOI:https://doi.org/10.1016/0022-4596(86)90040-X· OSTI ID:5828211

Franzen, H F; Nakahara, J F; Misemer, D K

Previously calculated wavefunctions were used to calculate electron densities as functions of position within spheres surrounding Sc and S in scandium monosulfide and a hypothetical structure for the known scandium-deficient compound. The electron densities in the valence and conduction energy intervals are compared and interpreted in terms of the directionality of the electronic interactions in the compounds.

• Research Organization: Iowa State Univ., Ames
• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 5828211
• Journal Information: J. Solid State Chem.; (United States), Journal Name: J. Solid State Chem.; (United States) Vol. 61:3; ISSN JSSCB
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CHALCOGENIDES
DATA
DISTRIBUTION
ELECTRON DENSITY
ELECTRONIC STRUCTURE
FUNCTIONS
INFORMATION
MATHEMATICAL MODELS
MECHANICS
NUMERICAL DATA
QUANTUM MECHANICS
SCANDIUM COMPOUNDS
SCANDIUM SULFIDES
SPATIAL DISTRIBUTION
SULFIDES
SULFUR COMPOUNDS
THEORETICAL DATA
TRANSITION ELEMENT COMPOUNDS
VALENCE
WAVE FUNCTIONS