Hartree-Fock and Configuration Interaction Calculations of Hyperfine Constants in Quartet States of Three-electron Atoms

Abstract

The hyperfine structure constants in the lowest 4 P o and 4 P e states of the isoelectronic sequence Li-F 6+ have been calculated from Hartree-Fock and accurate configuration interaction (CI) wavefunctions, in good agreement with available experimental results for Li. In addition, Hartree-Fock calculations of energies and hfs constants for several higher 4 S, 4 P o, 4 D and 4 D o states of Li are reported.

Three-electron systems with inner-shell vacancies

“…Columns 8 -E give the results of other investigations. Column 8 gives the results of Davis and Chung [45], column C the results of Lunell and Beebe [20] and Lunell [21], column D the results of Holoien and Geltman [18], and column E gives the results of Bunge [25]. Comparisons with the best of these calculations show that the percentage error of the present results, 5E/E, remains almost constant.…”

“…Effective quantum numbers of (1s2p)'P'np P' metastable states for z = 3 -10. [45]; C, results of Lunel and Beebe [20] and Lunell [21];D, results of Holoien and Geltman [18] tion on the accuracy of the present method is due to the use of hydrogenic functions without the inclusion of continuum hydrogenic functions. A hydrogenic n =20 function is of little use in correcting the deficiencies of a hydrogenic n =2 orbital in a screened Coulomb setting.…”

“…The second term in &'""[from Eq. (20)] corrects the leading behavior of the Rydberg energy from Z /2n to approximately --(Z -2) /2n . In fact, it accurately corrects for the incomplete screening of the nucleus by the two core electrons.…”

“…Otherwise, the maximum value is 6. (For example, the triplets [3,3,20) and [6,6,6) are included, but I2, 4, 7) is not. ) For any configuration, at most one n, can equal 1 (e.g.…”

“…These decay modes are slow compared with Coulomb-mediated autoionization (10 -10 sec versus 10 ' sec). The Is(2p) P' and the (2p) S' states of [20] and Lunell [21] (multiconfiguration Hartree-Fock), Bhatia and Temkin [22,23) (quasiprojection-operator method), Glass [24] and Bunge [25 -29] (configuration interaction}, Safronova and co-workers [30 -32] (1/Z expansion), Chung [33 -38] (saddle-point technique). Relativistic and mass-polarization effects are included in Chung's calculations, and the method was also used to calculate the energies of triply excited states [39].…”