Relativistic effects on molecular hyperfine interactions: Application to XeF and CsO
Journal Article
·
· J. Chem. Phys.; (United States)
A relativistic theory of molecular hyperfine interactions is presented, based on the use of multiple scattering theory to generate approximate solutions to the Dirac equation. This approach should be especially useful for radicals with significant orbital contributions to the hyperfine tensor. Results for XeF and CsO are in good agreement with experiment, and show that orbital interactions are important for both heavy and light atoms, and that A/sub perpendicular/ for fluorine in XeF is likely to be negative.
- Research Organization:
- Department of Chemistry, University of California, Davis, California 95616
- OSTI ID:
- 5541559
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 79:10; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
Similar Records
Molecular hyperfine interactions in Ag(CO)/sub 3/
Relativistic Douglas–Kroll–Hess calculations of hyperfine interactions within first-principles multireference methods
Effects from Spin–Orbit Coupling on Electron–Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets
Journal Article
·
Thu Oct 15 00:00:00 EDT 1987
· J. Chem. Phys.; (United States)
·
OSTI ID:6119167
Relativistic Douglas–Kroll–Hess calculations of hyperfine interactions within first-principles multireference methods
Journal Article
·
Mon Jun 10 00:00:00 EDT 2024
· Journal of Chemical Physics
·
OSTI ID:2578542
Effects from Spin–Orbit Coupling on Electron–Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets
Journal Article
·
Sun Jan 18 19:00:00 EST 2015
· Journal of Chemical Theory and Computation
·
OSTI ID:2479701
Related Subjects
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METAL COMPOUNDS
CESIUM COMPOUNDS
CESIUM OXIDES
CHALCOGENIDES
DIFFERENTIAL EQUATIONS
DIRAC EQUATION
EQUATIONS
FLUORIDES
FLUORINE COMPOUNDS
FUNCTIONS
HALIDES
HALOGEN COMPOUNDS
HYPERFINE STRUCTURE
MULTIPLE SCATTERING
OXIDES
OXYGEN COMPOUNDS
PARTIAL DIFFERENTIAL EQUATIONS
RARE GAS COMPOUNDS
SCATTERING
WAVE EQUATIONS
WAVE FUNCTIONS
XENON COMPOUNDS
XENON FLUORIDES
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METAL COMPOUNDS
CESIUM COMPOUNDS
CESIUM OXIDES
CHALCOGENIDES
DIFFERENTIAL EQUATIONS
DIRAC EQUATION
EQUATIONS
FLUORIDES
FLUORINE COMPOUNDS
FUNCTIONS
HALIDES
HALOGEN COMPOUNDS
HYPERFINE STRUCTURE
MULTIPLE SCATTERING
OXIDES
OXYGEN COMPOUNDS
PARTIAL DIFFERENTIAL EQUATIONS
RARE GAS COMPOUNDS
SCATTERING
WAVE EQUATIONS
WAVE FUNCTIONS
XENON COMPOUNDS
XENON FLUORIDES