par Carette, Thomas ;Nemouchi, Messaoud;Li, Jiguang ;Godefroid, Michel
Référence Physical review. A, Atomic, Molecular, and Optical Physics, 88, 4, 042501
Publication Publié, 2013-10
Article révisé par les pairs
Résumé : The hyperfine interaction constants of the 2p4(3P)3p 2D3/2,5/2o, 4D1/2-7/2o, and 4P1/2-5/2o levels in neutral fluorine are investigated theoretically. Large-scale calculations are carried out using the multiconfiguration Hartree-Fock (MCHF) and Dirac-Hartree-Fock (MCDHF) methods. In the framework of the MCHF approach, the relativistic effects are taken into account in the Breit-Pauli approximation using nonrelativistic orbitals. In the fully relativistic approach, the orbitals are optimized using the Dirac-Coulomb Hamiltonian with correlation models inspired by the nonrelativistic calculations. Higher-order excitations are captured through multireference configuration interaction calculations including the Breit interaction. In a third (intermediate) approach, the Dirac-Coulomb-Breit Hamiltonian matrix is diagonalized in a relativistic configuration space built with nonrelativistic MCHF radial functions converted into Dirac spinors using the Pauli approximation. The magnetic dipole hyperfine-structure constants calculated with the three relativistic models are consistent and reveal unexpectedly large effects of relativity for 2D5/2o, 4P3/2o, and 4P5/2o. The agreement with the few available experimental values is satisfactory. The strong J dependence of relativistic corrections on the hyperfine constants is investigated through the detailed analysis of the orbital, spin-dipole, and contact relative contributions calculated with the nonrelativistic magnetic dipole operator. © 2013 American Physical Society.