Spatial and electronic structure of the BEDT-TTF molecule

Journal Article · Sat Nov 01 04:00:00 EST 1986 · Theor. Exp. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00521162· OSTI ID:6015887

Klimenko, V E

The spatial structure of the molecule is bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) has been determined by the semiempirical SCF-MO-LCAO method in the all-valence-electron MNDO approximation with the use of the formalism of the restricted Hartree-Fock method, and its principal energy and charge characteristics have been calculated.

• Research Organization: Institute of Theoretical Physics, Kiev, USSR
• OSTI ID: 6015887
• Journal Information: Theor. Exp. Chem. (Engl. Transl.); (United States), Journal Name: Theor. Exp. Chem. (Engl. Transl.); (United States) Vol. 22:3; ISSN TEXCA
• Country of Publication: United States
• Language: Russian

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKENES
ATOMIC MODELS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
CHARGE DISTRIBUTION
COMPUTERIZED SIMULATION
CRYSTAL FIELD
DIMENSIONS
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ELECTRONEGATIVITY
ELECTRONIC STRUCTURE
ENERGY
HARTREE-FOCK METHOD
HYDROCARBONS
LENGTH
MATHEMATICAL MODELS
MECHANICS
MOLECULAR STRUCTURE
MOLECULES
OPTIMIZATION
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
ORGANIC IODINE COMPOUNDS
ORGANIC SULFUR COMPOUNDS
PHYSICAL PROPERTIES
POLYATOMIC MOLECULES
QUANTUM MECHANICS
SELF-CONSISTENT FIELD
SIMULATION
SUPERCONDUCTIVITY
VALENCE