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Complementary investigations using the MCDF and RQDO methods
Author(s) -
Charro E.,
Martín I.
Publication year - 2005
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.20631
Subject(s) - ab initio , dipole , ion , quantum , quantum chemical , physics , dirac (video compression format) , quantum defect , quantum number , atomic physics , chemistry , quantum mechanics , molecule , neutrino , ionization , rydberg formula
Theoretical oscillator strengths for fine‐structure lines of electric dipole ( E 1) allowed transitions for a number of ions belonging to the Be, As, and Ge sequences, are reported. Both ab initio (multiconfiguration Dirac–Fock) and model potential (relativistic quantum defect orbital) techniques have been used. A comparative analysis of the two sets of f ‐values, as well as with other data found in the literature, has been carried out. For most of the studied ions and transitions, the results achieved with the two methodologies are, overall, in rather good agreement. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005