On the accuracy of the Breit-Pauli approximation for fine-structure intervals in light atoms: significance for molecular calculations
- 14 August 1984
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic and Molecular Physics
- Vol. 17 (15) , L499-L503
- https://doi.org/10.1088/0022-3700/17/15/003
Abstract
Fully relativistic calculations (MCDF-EAL) are reported for hydrogen and for first- and second-row atoms. The computed fine-structure intervals are separated according to powers of the fine-structure constant so as to investigate the accuracy of the Breit-Pauli approximation. The results are discussed in terms of their relevance to molecular calculations; the authors identify and examine significant contributions normally neglected in such calculations.Keywords
This publication has 6 references indexed in Scilit:
- Many-body calculations of atomic properties. II. Spin-orbit couplingJournal of Physics B: Atomic and Molecular Physics, 1983
- Study of the dependence of spin-orbit matrix elements on AO basis set composition for inner and valence shells: Results for the multiplet splitting of X 3Σ− and C 3Π of SO and X 2Π in SO+Chemical Physics, 1983
- AB initio spin-orbit coupling constants for potential exotic interstellar moleculesThe Astrophysical Journal, 1983
- Theoretical study of the spin-orbit coupling in the X2Π state of OHJournal of Molecular Spectroscopy, 1982
- Theoretical study of the spin-orbit coupling constants of the c(2p)3Πu, d(3p)3Πu, k(4p)3Πu, i(3d)3Πg, r(4d)3Πg, j(3d)3Δg, and (4f)3Δu states of H2The Journal of Chemical Physics, 1982
- An atomic multiconfigurational Dirac-Fock packageComputer Physics Communications, 1980