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Hyperfine structure constants of ( d + s ) 3 states in La I and the Zr II and Hf II isoelectronic sequences
Author(s) -
Beck Donald R.
Publication year - 1997
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/(sici)1097-461x(1997)65:5<555::aid-qua20>3.0.co;2-0
Subject(s) - hyperfine structure , chemistry , sign (mathematics) , atomic physics , sequence (biology) , fock space , relativistic quantum chemistry , electronic correlation , constant (computer programming) , quantum mechanics , physics , molecule , mathematics , mathematical analysis , biochemistry , organic chemistry , computer science , programming language
Accurate results for hyperfine structure (HFS) constants of ( d + s ) n states often require the inclusion of both correlation and relativistic effects. Without these, Dirac–Fock HFS constants may have the wrong sign, the energies of uppermost d n levels may be wrong by over 1 eV. Here, we demonstrate that these problems persist well into an isoelectronic sequence, and identify the principle configurations needed to achieve accurate results. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 555–564, 1997