Relativistic effects on the hyperfine structures of 2 p(4)(P-3)3 p D-2(o), D-4(o), and P-4(o) in F-19 I
(2013) In Physical Review A (Atomic, Molecular and Optical Physics) 88(4).- Abstract
- The hyperfine interaction constants of the 2p(4)(P-3)3p D-2(3/2,5/2)o, D-4(1/2-7/2)o, and P-4(1/2-5/2)o 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... (More)
- The hyperfine interaction constants of the 2p(4)(P-3)3p D-2(3/2,5/2)o, D-4(1/2-7/2)o, and P-4(1/2-5/2)o 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 2D(5/2)(o), P-4(3/2)o, and P-4(5/2)o. 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. (Less)
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https://lup.lub.lu.se/record/4163393
- author
- Carette, Thomas ; Nemouchi, Messaoud ; Li, Jiguang LU and Godefroid, Michel
- organization
- publishing date
- 2013
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical Review A (Atomic, Molecular and Optical Physics)
- volume
- 88
- issue
- 4
- article number
- 042501
- publisher
- American Physical Society
- external identifiers
-
- wos:000325494200003
- scopus:84885206803
- ISSN
- 1050-2947
- DOI
- 10.1103/PhysRevA.88.042501
- language
- English
- LU publication?
- yes
- id
- d4903b38-0618-4643-82f8-f51a4557759d (old id 4163393)
- date added to LUP
- 2016-04-01 10:29:34
- date last changed
- 2022-01-25 23:48:36
@article{d4903b38-0618-4643-82f8-f51a4557759d,
abstract = {{The hyperfine interaction constants of the 2p(4)(P-3)3p D-2(3/2,5/2)o, D-4(1/2-7/2)o, and P-4(1/2-5/2)o 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 2D(5/2)(o), P-4(3/2)o, and P-4(5/2)o. 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.}},
author = {{Carette, Thomas and Nemouchi, Messaoud and Li, Jiguang and Godefroid, Michel}},
issn = {{1050-2947}},
language = {{eng}},
number = {{4}},
publisher = {{American Physical Society}},
series = {{Physical Review A (Atomic, Molecular and Optical Physics)}},
title = {{Relativistic effects on the hyperfine structures of 2 p(4)(P-3)3 p D-2(o), D-4(o), and P-4(o) in F-19 I}},
url = {{https://lup.lub.lu.se/search/files/1888734/4252443.pdf}},
doi = {{10.1103/PhysRevA.88.042501}},
volume = {{88}},
year = {{2013}},
}