Features of electronic structure of hypovalent lithides ALi/sub k/ and ALi/sub k+1//sup +/
The features of the chemical bonding and the behavior of the original energies of the lithides ALi/sub k/ and ALi/sub K+1//sup +/ have been analyzed on the basis of nonempirical calculations in the MP3/(DZHD + P/sub A/) approximation. It has been found that the new A-Li bond appearing upon the addition of Li/sup +/ to Ali/sub k/ is formed with the participation of only the p/sub A/ AO's from the atom A. In contrast to the case of the hydrides AK/sub k/ and the fluorides AF/sub k/, in the case of the lithides ALi/sub k/ and ALi/sub k+1//sup +/, the lone pair of the atom A consists of its almost pure s/sub A/ AO, which maintains its spherical shape, is not active stereochemically, and practically does not participate in the bonding. The lithides ALi/sub k/ and Ali/sub k+1//sup +/ (such as CLi/sub 2/, Cli/sub 3//sup +/, NLi/sub 3/, NLi/sub 4//sup +/, OLi/sub 2/, OLi/sub 3//sup +/, Fli, Fli/sub 2//sup +/, etc.) may be classified as hypovalent compounds, in which the number of valence AO's of the atom A participating in the bonding is smaller than the number of atoms of Li directly bonded to the atom A. The bonding in them is delocalized over all the atoms comparing the molecule, and the two-center approach and Gillespie's rules are, in principle, not suitable.
- OSTI ID:
- 5807217
- Journal Information:
- J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 29:3; ISSN JSTCA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
657002 -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALKALI METAL COMPOUNDS
ALKALINE EARTH METAL COMPOUNDS
ALUMINIUM COMPOUNDS
ARGON COMPOUNDS
ATOMIC MODELS
BERYLLIUM COMPOUNDS
BINDING ENERGY
BORON COMPOUNDS
CARBON COMPOUNDS
CHARGE DISTRIBUTION
CHEMICAL BONDS
ELECTRON DENSITY
ELECTRONIC STRUCTURE
ENERGY
FLUORINE COMPOUNDS
HALOGEN COMPOUNDS
LITHIUM COMPOUNDS
MAGNESIUM COMPOUNDS
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
NEON COMPOUNDS
NITROGEN COMPOUNDS
OXYGEN COMPOUNDS
QUANTUM MECHANICS
RARE GAS COMPOUNDS
SILICON COMPOUNDS
VALENCE