Relativistically parameterized extended Hueckel calculations. 3. Structure and bonding for some compounds of uranium and other heavy elements
- Aabo Akademi, Tarku, Finland
The relativistically parameterized extended Hueckel molecular orbital method REX is used to explore the effects of relativity upon molecular orbital energies and compositions. The uranium compounds studied are UO/sub 2//sup 2 +/, UO/sub 2/Cl/sub 4//sup 2 -/, UF/sub 6/, UCl/sub 6/, UCl/sub 4/, U(BH/sub 4/)/sub 4/, and U(C/sub 8/H/sub 8/)/sub 2/. Other heavy element compounds studied are MI/sub 3/ (M = La, Gd, Lu), PoH/sub 2/, (eka)PoH/sub 2/, I/sub 3//sup -/, AtI/sub 2//sup -/, and RnF/sub 2/. Relativistic orbital energy parameters and atomic orbital exponents are presented as supplementary material for all elements with Z = 1 to 120 together with corresponding nonrelativistic values for all elements with Z = 1 to 100. It is concluded that the REX method provides semiquantitative estimates of spin-orbit splittings and relativistic bonding effects for compounds of heavy elements.
- OSTI ID:
- 6205281
- Journal Information:
- Inorg. Chem.; (United States), Vol. 20:7
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ASTATINE IODIDES
CHEMICAL BONDS
ENERGY LEVELS
MOLECULAR STRUCTURE
GADOLINIUM IODIDES
HYDRIDES
LANTHANUM IODIDES
LUTETIUM IODIDES
ORGANOMETALLIC COMPOUNDS
POLONIUM COMPOUNDS
RADON FLUORIDES
URANIUM BOROHYDRIDES
URANIUM CHLORIDES
URANIUM COMPOUNDS
URANIUM HEXAFLUORIDE
URANYL COMPOUNDS
BOND ANGLE
MOLECULAR ORBITAL METHOD
ACTINIDE COMPOUNDS
ASTATINE COMPOUNDS
BOROHYDRIDES
BORON COMPOUNDS
CHLORIDES
CHLORINE COMPOUNDS
FLUORIDES
FLUORINE COMPOUNDS
GADOLINIUM COMPOUNDS
HALIDES
HALOGEN COMPOUNDS
HYDROGEN COMPOUNDS
IODIDES
IODINE COMPOUNDS
LANTHANUM COMPOUNDS
LUTETIUM COMPOUNDS
ORGANIC COMPOUNDS
RADON COMPOUNDS
RARE EARTH COMPOUNDS
RARE GAS COMPOUNDS
URANIUM FLUORIDES
400702* - Radiochemistry & Nuclear Chemistry- Properties of Radioactive Materials
400201 - Chemical & Physicochemical Properties