(Electronic structure and reactivities of transition metal clusters)

Technical Report · Wed Jan 01 00:00:00 EST 1992

DOI:https://doi.org/10.2172/7305434· OSTI ID:7305434

The following are reported: theoretical calculations (configuration interaction, relativistic effective core potentials, polyatomics, CASSCF); proposed theoretical studies (clusters of Cu, Ag, Au, Ni, Pt, Pd, Rh, Ir, Os, Ru; transition metal cluster ions; transition metal carbide clusters; bimetallic mixed transition metal clusters); reactivity studies on transition metal clusters (reactivity with H{sub 2}, C{sub 2}H{sub 4}, hydrocarbons; NO and CO chemisorption on surfaces). Computer facilities and codes to be used, are described. 192 refs, 13 figs.

• Research Organization: Arizona State Univ., Tempe, AZ (United States)
• Sponsoring Organization: USDOE; USDOE, Washington, DC (United States)
• DOE Contract Number: FG02-86ER13558
• OSTI ID: 7305434
• Report Number(s): DOE/ER/13558-6; ON: DE92016623
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
SOLID CLUSTERS
ELECTRONIC STRUCTURE
RESEARCH PROGRAMS
TRANSITION ELEMENTS
CARBON MONOXIDE
CHEMICAL REACTIONS
CHEMISORPTION
CONFIGURATION INTERACTION
ETHYLENE
HYDROCARBONS
HYDROGEN
ION PAIRS
NITRIC OXIDE
OSMIUM CARBIDES
POLYATOMIC MOLECULES
PROGRESS REPORT
SELF-CONSISTENT FIELD
SURFACES
TANTALUM CARBIDES
TRANSITION ELEMENT ALLOYS
TUNGSTEN CARBIDES
ALKENES
ALLOYS
CARBIDES
CARBON COMPOUNDS
CARBON OXIDES
CHALCOGENIDES
DOCUMENT TYPES
ELEMENTS
METALS
MOLECULES
NITROGEN COMPOUNDS
NITROGEN OXIDES
NONMETALS
ORGANIC COMPOUNDS
OSMIUM COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
REFRACTORY METAL COMPOUNDS
SEPARATION PROCESSES
SORPTION
TANTALUM COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
TUNGSTEN COMPOUNDS
400201* - Chemical & Physicochemical Properties
664100 - Theory of Electronic Structure of Atoms & Molecules- (1992-)
665000 - Physics of Condensed Matter- (1992-)