Molecular orbital studies of the bonding in heavy element organometallics

Technical Report · Mon Mar 04 04:00:00 EST 1991

OSTI ID:5844058

Bursten, B E

A number of technological advances have allowed expanded studies of actinide systems in the past year. Expertise has been developed in the use and administration of Digital Equipment DECstation 3100 UNIX-based worksystem, purchased with DOE funds. The access to this extremely powerful stand-alone computer, as well as its facility in tying into the Cray supercomputer at the Ohio Supercomputer Center, has allowed us to expand the computational vistas greatly. The access to more powerful computers has allowed use of more sophisticated, albeit more complex, electronic structure methods in the investigations. These methods include local density functional (LDF) and ab initio approaches. Several projects have been concluded and the program of actinide research has been continued. The highlights of these projects are as follows: bonding in Np, Pu, and transplutonium organometallic compounds; application of the DV-X{alpha} (discrete variational X{alpha}) method to actinide chemistry; ad initio calculations on actinide molecules; experimental comparisons of organoactinide and organotransition metal chemistry.

• Research Organization: Ohio State Univ., Columbus, OH (USA). Dept. of Chemistry
• Sponsoring Organization: DOE; USDOE, Washington, DC (USA)
• DOE Contract Number: FG02-86ER13529
• OSTI ID: 5844058
• Report Number(s): DOE/ER/13529-5; ON: DE91010915
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ACTINIDE COMPLEXES
ACTINIDES
CHEMICAL BONDS
CHEMISTRY
COMPLEXES
COMPUTER CODES
COMPUTERS
DIGITAL COMPUTERS
DOCUMENT TYPES
ELECTROCHEMISTRY
ELECTRON SPECTROSCOPY
ELECTRONIC STRUCTURE
ELEMENTS
FINANCING
HAFNIUM COMPLEXES
LIGANDS
METALS
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
ORGANOMETALLIC COMPOUNDS
PHOTOELECTRON SPECTROSCOPY
PROGRESS REPORT
SPECTROSCOPY
SUPERCOMPUTERS
THORIUM COMPLEXES
TRANSITION ELEMENT COMPLEXES
ZIRCONIUM COMPLEXES