Relativistic calculation of the electronic structure of UF/sub 6/

Journal Article · Sun Jul 01 04:00:00 EDT 1979 · J. Chem. Phys.; (United States)

OSTI ID:6214922

Boring, M; Wood, J H

Using a one-component relativistic theory we have obtained the self-consistent (SCF) one-electron levels of UF/sub 6/ via the multiple scattering (MS) X..cap alpha.. method. The calculated ionization energies are found to be in good agreement with the photoionization spectrum. Our first electronic transition (dipole forbidden) energy at 3.34 eV agrees well with the onset of absorption and the experimentally assigned transition at 3.04 eV. An analysis of the spin--orbit parameters, calculated via perturbation theory, is given. It is found that the contributions from the 6p components are especially important. We conclude that the absorption spectrum can not be interpreted in terms of the spin--orbit splitting of the highest occupied MO (t/sub l/u). A comparison is made with other relativistic (and nonrelativistic) one-electron calculations of UF/sub 6/. This comparison yields reasonable agreement on the relativistic one-electron structure of this molecule.

• Research Organization: Los Alamos Scientific Laboratory, University of California, Los Alamos, New Mexico 87545
• OSTI ID: 6214922
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 71:1; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ACTINIDE COMPOUNDS
ELECTRONIC STRUCTURE
FIELD THEORIES
FLUORIDES
FLUORINE COMPOUNDS
GENERAL RELATIVITY THEORY
HALIDES
HALOGEN COMPOUNDS
IONIZATION POTENTIAL
RELATIVITY THEORY
SELF-CONSISTENT FIELD
URANIUM COMPOUNDS
URANIUM FLUORIDES
URANIUM HEXAFLUORIDE