REX calculations. 12. Iteration parameters for the 5f-element organometallics of thorium-neptunium. Geometries of ThO sub 2 and UO sub 2 sup 2+ revisited

Journal Article · Wed May 17 04:00:00 EDT 1989 · Inorganic Chemistry; (USA)

DOI:https://doi.org/10.1021/ic00309a009· OSTI ID:5091364

Pyykkoe, P; Laakkonen, L J ^[1]; Tatsumi, Kazuyuki ^[2]

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1. Univ. of Helsinki (Finland)
2. Osaka Univ. (Japan)

Iterative relativistic extended Hueckel (REX) energy parameters giving realistic metal orbital populations for organometallic compounds are presented for the early actinoids, An = Th-Np. The energy levels for An(C{sub 8}H{sub 8}){sub 2} are also reasonable. A transition from 5f{delta} toward 5f{sub 5/2} bonding is noticed in the actinocene series. The problem Why is uranyl linear while the isoelectronic ThO{sub 2} is bent is revisited within the REX model. 24 refs., 5 figs., 8 tabs.

• OSTI ID: 5091364
• Journal Information: Inorganic Chemistry; (USA), Journal Name: Inorganic Chemistry; (USA) Vol. 28:10; ISSN 0020-1669; ISSN INOCA
• Country of Publication: United States
• Language: English

Related Subjects

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
400702* -- Radiochemistry & Nuclear Chemistry-- Properties of Radioactive Materials
ACTINIDE COMPLEXES
ACTINIDE COMPOUNDS
CATIONS
CHALCOGENIDES
CHARGED PARTICLES
COMPLEXES
DATA
ELECTRONIC STRUCTURE
EXPERIMENTAL DATA
GEOMETRY
INFORMATION
IONS
MATHEMATICS
NEPTUNIUM COMPLEXES
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANOMETALLIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PROTACTINIUM COMPLEXES
THORIUM COMPLEXES
THORIUM COMPOUNDS
THORIUM OXIDES
TRANSURANIUM COMPLEXES
URANIUM COMPLEXES
URANIUM COMPOUNDS
URANYL COMPOUNDS