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2. Method

The computer program SUPERSTRUCTURE was originally developed by Eissner et al. (1974), and the version used in the present work contains improvements by Nussbaumer & Storey (1978). A summary of the code's main features is given by Eissner (1991). In this approach the wavefunctions are expressed in a configuration expansion of the type
equation242
where the basis functions tex2html_wrap_inline1521 are constructed from one-electron orbitals generated in two types of potential tex2html_wrap_inline1523: spectroscopic orbitals P(nl) are calculated in a statistical Thomas-Fermi-Dirac model potential (Eissner & Nussbaumer 1969) whereas correlation orbitals tex2html_wrap_inline1527 are obtained in a Coulomb potential (Nussbaumer & Storey 1978). The scaling parameters tex2html_wrap_inline1529 are computed variationally so as to minimize the weighted sum of the non-relativistic energies of the terms of the ground configuration
equation249
where tex2html_wrap_inline1531 denotes the usual statistical weight. The selection of the configuration basis set for each sequence requires some attention. Of course, the aim is to get level energies as close as possible to experimental values, but it is also of primary importance to build a well-balanced physical model. Indeed, an excessively intricate description of a given atomic system may introduce spurious numerical effects which can affect considerably the calculated transition rates even when the level energies turn out to be accurate. The configuration representations and scaling parameters used in this work are listed in Tables 1-3.

   Table 1: Configuration basis sets selected for the present calculations. Term symmetries tex2html_wrap_inline1533P, tex2html_wrap_inline1535D and tex2html_wrap_inline1537S are the only ones retained in the physical model

   Table 2: Scaling parameters used to generate the orbitals for the C-like ions. The negative scaling parameters denote correlation Coulombic orbitals

   Table 3: Scaling parameters used to generate the orbitals for the O-like ions. The negative scaling parameters denote correlation Coulombic orbitals

In SUPERSTRUCTURE the Hamiltonian is taken to be of the form
equation423
where tex2html_wrap_inline2023 is the usual non-relativistic Hamiltonian and tex2html_wrap_inline2025 is the BP relativistic correction (Jones 1970, 1971; Eissner et al. 1974; Eissner 1991). Using perturbation theory, the relativistic wavefunction tex2html_wrap_inline2027 can be expanded in terms of the non-relativistic functions tex2html_wrap_inline2029:
equation435
Small fractional errors in the non-relativistic energies tex2html_wrap_inline2031 and tex2html_wrap_inline2033 can lead to much larger errors in the differences tex2html_wrap_inline2035 for tex2html_wrap_inline2037. Using experimental data, improved estimates of the non-relativistic energies can be obtained and a modified tex2html_wrap_inline2039 can be constructed. This semi-empirical term energy correction (TEC) procedure was implemented in SUPERSTRUCTURE by Zeippen et al. (1977). In the present case, the corrections are chosen so as to move the computed energies of the terms tex2html_wrap_inline2041 and tex2html_wrap_inline2043 in each ion to match the observed term separation. Previous work has shown that the TEC procedure is efficient and reliable when the corrections are small, i.e. when the ab initio wavefunctions represent the system under consideration with very good accuracy.

The total radiative rate for a forbidden transition is taken to be the sum of the electric quadrupole (E2) and magnetic dipole (M1) contributions
equation456
with
 equation463
and
 equation473
Here tex2html_wrap_inline2049 is the statistical weight of the level i and energies E are expressed in Rydbergs. From Eqs. (6 (click here)) and (7 (click here)), it is clear that the accuracy of the calculated A-values depends strongly on the quality of the wavefunctions used for evaluating the line strengths S. Moreover one can see that a relatively small error in the energy difference tex2html_wrap_inline2059 can mar an otherwise reliable calculation: note the exponents 5 and 3 respectively in Eqs. (6 (click here)) and (7 (click here)). To eliminate such a drastic cause of inaccuracy, experimental level separations from the extensive work of Edlén (1983, 1985) have replaced computed energies in this work.


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