Spin-orbit and spin-polarization effects in neptunium hexafluoride

Journal Article · Sun Dec 01 04:00:00 EST 1985 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.449658· OSTI ID:6199751

Case, D A

Relativistic molecular orbital calculations in the multiple scattering approximation are reported for NpF/sub 6/, and the results are used to calculate the molecular g tensor and hyperfine parameters for the Np and F nuclei. Core spin-polarization effects are estimated from quasirelativistic spin-unrestricted calculations, which are corrected in an approximate fashion for the effects of spin-orbit mixing. The calculated results (with experimental values in parentheses) are: g = -0.700 (-0.604); A(/sup 237/Np) = -2.02 GHz (-2.00); a/sub parallel/(/sup 19/F) = -103 MHz (-132); and a/sub perpendicular/(/sup 19/F) = -43 MHz (-42). These results are among the first nonempirical calculations of magnetic resonance parameters for actinide complexes. The calculations predict that the unpaired electron in NpF/sub 6/ has 4% to 5% fluorine p character.

• Research Organization: Department of Chemistry, University of California, Davis, California 95616
• OSTI ID: 6199751
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 83:11; 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
ANGULAR MOMENTUM
COUPLING
ELECTRONIC STRUCTURE
FIELD THEORIES
FLUORIDES
FLUORINE COMPOUNDS
GENERAL RELATIVITY THEORY
HALIDES
HALOGEN COMPOUNDS
HYPERFINE STRUCTURE
INTERMEDIATE COUPLING
L-S COUPLING
NEPTUNIUM COMPOUNDS
NEPTUNIUM FLUORIDES
PARTICLE PROPERTIES
POLARIZATION
RELATIVITY THEORY
SPIN
TRANSURANIUM COMPOUNDS