ABSTRACT:The fine structure of the even-parity low configurations has been reanalyzed by simultaneous parameterization of the one-and two-body interactions for the model space (4d þ 5s) 3 . Using the calculated eigenfunctions, the magnetic-dipole A hyperfine constants for the whole 37 existing levels of the model space were predicted and compared partially to those obtained using relativistic configuration-interaction approach. Moreover, volume shifts (VS) and specific mass shifts (SMS) of numerous configurations of singly ionised zirconium are deduced by means of ab initio estimates combined with a few experimental isotope shift data available in literature: VS (4d 1 5s 2 )
a b s t r a c tAb initio multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations have been carried out in order to determine the isotope shift (IS) electronic parameters of transitions belonging to electric dipole (E1) transition arrays 5s 2 5p 3 − 5s 2 5p 2 6s , 5s 2 5p 2 6s − 5s 2 5p 2 6p and 5s 2 5p 2 6s − 5s 2 5p 2 7p in neutral antimony, Sb I. In a correlation model limited to single and double excitations from the valence shells, these parameters, combined with the changes in mean-square nuclear charge radius δ r 2 123,121 compiled by Angeli and Marinova [3] produce isotope shifts values in good agreement with the most recent measurements by high-resolution emission and optogalvanic absorption spectroscopy of Sobolewski et al. [5] but not with the old measurements of Buchholz et al. [4] for 5p 3 − 5p 2 6s . However, our analysis does not allow to reject the latter due to the large uncertainty affecting δ r 2 123,121 , i.e. 0.072 ± 0.048 fm 2 [3]. This shows the need of a more accurate determination of this nuclear parameter. Although improving excitation energies, the inclusion of core-valence correlation limited to one hole in the 4d core subshell destroyed the theory-experiment agreement on the IS parameters.
The isotope shifts of twelve Zr I 4d35s-4d25s5p
transitions in the green and the 4d35s a 5F5-4d35p
y 5G6 `reference' transition
at 468.78 nm have been determined by the technique of
Doppler-free saturated absorption spectroscopy in a sputtered
vapour. The specific mass shift (SMS) and the field shift (FS)
contributions were separated using a King-plot analysis, in
which the SMS of the 468.78 nm reference
transition was estimated from ab initio calculations.
The 4d35s-4d25s5p transitions, which involve an
electron jump 4d→5p, represent an important
class in which the SMS is large compared with
the FS. This enables SMSs to be
determined to high accuracy (1-2%), thus affording stringent
tests of ab initio calculations. An interpretation of
the isotope shifts was performed using refined
multiconfigurational fine-structure calculations and
pseudo-relativistic Hartree-Fock (PSUHFR) calculations. The
SMS values deduced from the PSUHFR calculations
are found to be systematically higher than the experimental
SMS values for all levels, by an average factor
of 1.45±0.07 (where the uncertainty represents the standard
deviation of the distribution). Using PSUHFR estimates for the
electron density at the nucleus together with the experimental
FS for the
4d35s a 5F5-4d25s5p y 5G6 transition,
the 90Zr-92Zr FSs for some relevant
odd-parity configurations are predicted to be FS(4d35p)
=-419 MHz, FS(4d25s6p) = + 281 MHz and
FS(4d5s25p) = + 1012 MHz, relative to the lower-level
configuration 4d35s.
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