Molecular orbital studies of the bonding in heavy element organometallics. Progress report

Technical Report · Fri Dec 04 04:00:00 EST 1992

DOI:https://doi.org/10.2172/10104746· OSTI ID:10104746

Bursten, B E

The upgrade to the DECstation 3100 (and other workstations underway) has enabled the use of more sophisticated electronic structure methods. Research were done in the following fields: tris(cyclopentadienyl) actinide complexes; actinide-containing molecules with metal-metal bonds (U dimer, Th-Ru, Zr-Ru); and applications of fully relativistic DV-X{alpha} method to trivalent actinide chemistry (MCl{sub 3}).

• Research Organization: Ohio State Univ., Columbus, OH (United States). Dept. of Chemistry
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: FG02-86ER13529
• OSTI ID: 10104746
• Report Number(s): DOE/ER/13529--7; ON: DE93005291
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201
664100
74 ATOMIC AND MOLECULAR PHYSICS
ACTINIDE COMPLEXES
ATOMIC CLUSTERS
CHEMICAL AND PHYSICOCHEMICAL PROPERTIES
CHEMICAL BONDS
CYCLOPENTADIENE
DIMERS
ELECTRONIC STRUCTURE
LIGANDS
MOLECULAR ORBITAL METHOD
ORGANOMETALLIC COMPOUNDS
PROGRESS REPORT
THEORY OF ELECTRONIC STRUCTURE OF ATOMS AND MOLECULES
TRANSITION ELEMENT COMPLEXES
URANIUM
URANIUM COMPLEXES