Dr. Beck, HYPERFINE-STRUCTURE CONSTANTS OF (D-I AND THE ZR-II AND HF-II ISOELECTRONIC-SEQUENCES(S)(3) STATES IN LA), International journal of quantum chemistry, 65(5), 1997, pp. 555-564
Accurate results for hyperfine structure (HFS) constants of (d + s)(n)
states often require the inclusion of both correlation and relativist
ic 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 isoele
ctronic sequence, and identify the principle configurations needed to
achieve accurate results. (C) 1997 John Wiley & Sons, Inc.