Large-scale multiconfiguration Hartree-Fock and configuration-interaction calculations of the transition probability and hyperfine structures in the sodium resonance transition
- Department of Physics, Lund Institute of Technology, P.O. Box 118, S-22100 Lund (Sweden)
- Department of Computer Science, Box 1679 B, Vanderbilt University, Nashville, Tennessee 37235 (United States)
- Laboratoire de Chimie Physique Moleculaire, Universite Libre de Bruxelles, CP160/09, 50 avenue F-D Roosevelt, B-1050 Bruxelles (Belgium)
- Theoretical Chemistry, University of Lund, P.O. Box 124, S-22100 Lund (Sweden)
Results from large-scale multiconfiguration Hartree-Fock (MCHF) and configuration-interaction (CI) calculations of the transition probability and hyperfine structures in the sodium 3{ital s}{sup 2}{ital S}{minus}3{ital p}{sup 2}{ital P} resonance transition are presented. In the calculations the orbital sets of the initial and final state wave functions were not restricted to be the same, but were optimized independently. The evaluation of the transition matrix elements was done using a technique where the two orbital sets are transformed so as to become biorthonormal, in which case standard Racah algebra can be used. Three-particle effects were taken into account in the CI calculations and were found to be important for the hyperfine structures, but less important for the transition probability. The calculated transition probability is in perfect agreement with the most recent experimental values, thus resolving the long-standing disagreement between theory and experiment. Also the 3{ital s}{sup 2}{ital S}{sub 1/2} and 3{ital p}{sup 2}{ital P}{sub 1/2,3/2} hyperfine interaction constants are in very good agreement with available experimental values. {copyright} {ital 1996 The American Physical Society.}
- OSTI ID:
- 284323
- Journal Information:
- Physical Review A, Journal Name: Physical Review A Journal Issue: 6 Vol. 53; ISSN 1050-2947; ISSN PLRAAN
- Country of Publication:
- United States
- Language:
- English
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