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Relativistic treatment of outer electron orbitals
Author(s) -
Desclaux JeanPaul
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560060605
Subject(s) - relativistic quantum chemistry , physics , atomic orbital , hyperfine structure , atomic physics , electronic correlation , ab initio , wave function , electron , ionization , configuration interaction , quantum mechanics , ion , excited state
Recent advances in the methods for computing relativistic Hartree‐Fock wave functions have led to a revival of interest in investigating relativistic effects in atoms. While many papers have been related to topics in which these effects are obviously important such as K shell ionization energies for heavy elements, superheavy elements, etc., less attention has been spent on the indirect relativistic effects and on the comparison of the relative importance of correlation and relativistic effects. These latter two points are illustrated by a small number of examples drawn from various fields such as hyperfine interaction, optical spectra, and oscillator strengths. This review of recent applications of relativistic calculations shows the importance of relativistic effects to improve the agreement between ab initio caclulations and experimental results.