Multiconfiguration Hartree-Fock Breit-Pauli results for the 2p /sup 2/P/sub 1/2/ - 2p /sup 2/P/sub 3/2/ E2 and M1 transitions
Some forbidden transitions become possible through the fine structure splitting of an LS term into a series of J levels. Examples are the E2 and M1 transition between the 2p /sup 2/P/sub 1/2/ and 2p /sup 2/P/sub 3/2/ levels in the boron sequence. In the non-relativistic approximation, these levels are degenerate and there is a strong interaction between the 2s/sup 2/2p and 2p/sup 3/ /sup 2/P configurations, indicating important correlation efforts. Thus the theoretical determination of the fine structure splitting provides a sensitive test for a computational method. The MCHF method has been extended to include the relativistic corrections in the Breit-Pauli approximation. An MCHF-BP calculation proceeds in two stages. In the first, a non-relativistic MCHF calculation is performed to determine an orbital basis, whereas in the second the Breit-Pauli interaction matrix is diagonalized. At present the orbit-orbit interactions are neglected. Calculations have been performed with this method for 2p /sup 2/P/sub 1/2/ - 2p /sup 2/P/sub 3/2/ E2 and M1 transitions of the boron sequence. In order to study the effect of correlation outside the n = 2 complex, two sets of calculations were performed. In the first, the radial orbitals were determined for an MCHF calculation for (2s/sup 2/2p, 2p/sup 3/) /sup 2/P and the Breit-Pauli diagonalization was over the set of four configuration states, (2s/sup 2/2p, 2p/sup 3/ /sup 2/P, 2p/sup 3/ /sup 2/D and 2p/sup 3/ /sup 4/S). In the second, the MCHF calculation was for (2s/sup 2/2p, 2p/sup 3/, 2p/sup 2/(/sup 1/S)3p, 2s/sup 2/4p, 2s2p(/sup 1/,/sup 3/P) 3d, 2s3s(/sup 3/S) 2p) /sup 2/P and the Breit-Pauli diagonalization included twenty /sup 2/P configuration states, as well as 2p/sup 3/ /sup 2/D and 2p/sup 3/ /sup 4/S, for a total of twenty-two configuration states.
- Research Organization:
- Vanderbilt Univ., Nashville, TN (USA)
- DOE Contract Number:
- AS05-80ER10618
- OSTI ID:
- 7080552
- Report Number(s):
- DOE/ER/10618-7; CONF-820749-1; ON: DE82021831
- Resource Relation:
- Conference: 14. conference of the European Group for Atomic Spectroscopy, Liege, Belgium, 27 Jul 1982
- Country of Publication:
- United States
- Language:
- English
Similar Records
Theoretical studies of atomic transitions. Progress report, March 15, 1982-March 14, 1985
Breit-Pauli energy levels belonging to 2p{sup 4}, 2s2p{sup 5}, 2p{sup 6}, 2p{sup 3}3l configurations and all E1 transitions among these levels in Mg V
Related Subjects
E2-TRANSITIONS
FINE STRUCTURE
M1-TRANSITIONS
CONFIGURATION INTERACTION
CORRECTIONS
FORBIDDEN TRANSITIONS
HARTREE-FOCK METHOD
L-S COUPLING
P STATES
RELATIVISTIC RANGE
THEORETICAL DATA
COUPLING
DATA
ENERGY LEVELS
ENERGY RANGE
ENERGY-LEVEL TRANSITIONS
INFORMATION
INTERMEDIATE COUPLING
MULTIPOLE TRANSITIONS
NUMERICAL DATA
640305* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Theory- (-1987)