Ab initio studies of the electronic structrue of UF/sub 6/, UF/sub 6//sup +/, and UF/sup -//sub 6/ using relativistic effective core potentials
Journal Article
·
· J. Chem. Phys.; (United States)
OSTI ID:6096512
Ab initio calculations are performed on the electronic states of UF/sub 6/, UF/sub 6//sup +/, and UF/sup -//sub 6/ using a relativistic effective core potential (ECP) for uranium and a nonrelativistic ECP for fluorine. In most of the calculations 56 valence electrons are treated explicitly using a contracted (3s3p2d2f/2s2p) Gaussian basis. Various ECP's were explored, but all yield an overall charge density of U/sup +2.4/ (F/sup -0.4/)/sub 6/. The bonding in the ground state of UF/sub 6/ is discussed. SCF and CI calculations on UF/sub 6//sup +/ are compared with the experimental photoelectron spectrum and with previous scattered-wave calculations. The role of spin--orbit coupling in the states of UF/sub 6//sup +/ and UF/sub 6//sup -/ is discussed. The calculated electron affinity of UF/sub 6/ (7.1 eV) is considerably larger than the current experimental estimates, but the relative energies of the states of UF/sub 6//sup -/ are in excellent agreement (0.1--0.2 eV) with experiment.
- Research Organization:
- Theoretical Division, University of California, Los Alamos Scientific Laboratory, Los Alamos, New Mexico 87545
- OSTI ID:
- 6096512
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 71:4; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ACTINIDE COMPOUNDS
AFFINITY
ANIONS
CATIONS
CHARGED PARTICLES
COUPLING
ELECTRONIC STRUCTURE
FIELD THEORIES
FLUORIDES
FLUORINE COMPOUNDS
GENERAL RELATIVITY THEORY
HALIDES
HALOGEN COMPOUNDS
INTERMEDIATE COUPLING
IONS
L-S COUPLING
RELATIVITY THEORY
URANIUM COMPOUNDS
URANIUM FLUORIDES
URANIUM HEXAFLUORIDE
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ACTINIDE COMPOUNDS
AFFINITY
ANIONS
CATIONS
CHARGED PARTICLES
COUPLING
ELECTRONIC STRUCTURE
FIELD THEORIES
FLUORIDES
FLUORINE COMPOUNDS
GENERAL RELATIVITY THEORY
HALIDES
HALOGEN COMPOUNDS
INTERMEDIATE COUPLING
IONS
L-S COUPLING
RELATIVITY THEORY
URANIUM COMPOUNDS
URANIUM FLUORIDES
URANIUM HEXAFLUORIDE