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2. Computational procedures

2.1. Relativistic quantum defect orbital method

The Quantum Defect Orbital (QDO) (Simons 1974; Martín & Simons 1976; Lavín et al. 1992) formalism and its relativistic (RQDO) (Karwowski & Martín 1991; Martín et al. 1993) version have been described in detail. We shall, thus, only mention here some aspects of the theory that are relevant to the present calculations.

The relativistic quantum defect orbitals are determined by solving analytically a quasirelativistic second-order Dirac-like equation with a model Hamiltonian that contains the quantum defect (Karwowski & Martín 1991). This model Hamiltonian allows for an effective variation of the screening effects with the radial distance and as a consequence, the radial solutions behave at least approximately correctly in the core region of space, and display a correct behaviour at large radial distances. These can be expected to be, in most cases, the most relevant regions that contribute to the transition integral. The relativistic quantum defect orbitals lead to closed-form analytical expresions for the transition integrals. This allows us to calculate transition probabilities and oscillator strengths by simple algebra and with little computational effort. The LS coupling scheme has been adopted in all the studied transitions.

One aspect of the computational procedure which has to be investigated is how to correct the transition operator for the neglect of explicit core-valence correlation in the quantum defect orbitals. It is well known that core-valence correlation significantly contributes to certain transition matrix elements. Laughlin (1989) has pointed out that when matrix elements are calculated with wavefuntions obtained from a valence-electron equation, core-polarization corrections introduced in the transition operator are especially adequate. Different forms for these corrections can be found in the literature. As in some of our previous computations (Lavín et al. 1993) we have adopted (Bielínska-Waz 1992)
displaymath1233
where tex2html_wrap_inline1235 is the core-polarizability and tex2html_wrap_inline1237 is a cutoff radius. This expression offers the great advantage, unlike the one formerly proposed by Caves & Dalgano (1972), of retaining total analyticity in the RQDO transition integrals.

In the Relativistic Quantum Defect Orbital (RQDO) method energy level data are required in order to obtain the quantum defects. We have taken the available energy data from the most recent critical compilation (Kelly 1987). For CuXVI to Kr XXIII we have used the energy values by Sugar et al. (1990) and for RbXXIV to MoXXIX those reported by different authors (Sugar et al. 1990; Jupén et al. 1991; Ekberg et al. 1992).

Concerning the accuracy of these energy data, the energy levels reported in the critical compilation (Kelly 1987) are only the lines that have been observed (not calculated). The rest of the experimental sources (Sugar et al. 1990; Jupén et al. 1991; Ekberg et al. 1992) are quite more explicit as to the procedures followed in obtaining their data. Sugar et al. (1990) employed tokamak-generated plasmas for Cu to Mo ions, and laser-produced plasmas for Cu to As ions. Jupén et al. (1991) used the JET tokamak for their experimental measurements. And Ekberg et al. (1992) produced linear plasmas in a line-focused laser beam. In the three cases the wavelengths for the different transitions observed were combined with calculated ones (through relativistic methods). Then, the difference between these quantities was plotted against the atomic number for the isoelectronic sequence, smooth curves being obtained in all cases. This fact allowed the authors to make interpolations for non-observed ions. The wavelengths were then used to derive energy levels. Sugar et al. (1990) claim the uncertainty of observed wavelengths to be tex2html_wrap_inline1239 and that of their assignments to be of tex2html_wrap_inline1241. Jupén et al. (1991) conclude that their results confirm Sugar et al. (1990)'s findings and claim the tokamaks to be highly competitive light sources for accurate spectroscopy of highly charged ions. Finally, Ekberg et al. (1992) remark that from their isoelectronic comparisons smooth energies for ions not observed by them have also been obtained, and all their results are in agreement with those reported by Sugar et al. (1990).

The above analyses made us confident in the correctness of the aforementioned energy data and decided to employ them in our calculations. Still there we some gaps in the energy data as regards some of the presently studied ions. These gaps have been filled by our own energy values calculated with the MCDF code as developed by Dyall et al. (1989).

The ionization energies (I.P.) are also needed for our calculations. The values corresponding to the ions with Z-values up to 36 have been taken from Kelly (1987). However, for obtaining the ionization energies from RbXXIV upwards, we have used a Z-dependent expresion for extrapolating the I.P. which has been obtained by applying a standard least-squares fitting routine for the data comprised between Z = 24 (CrXI) and Z = 36 (KrXXIII). The quality of the fit can be evaluated through its correlation factor (r = 0.9996465).

Oscillator strengths have been computed both with and without explicit introduction of core polarization effects in the dipole transition operator. For the former, we have taken core polarizabilities from Fraga et al. (1976). Since there is no analytical way of obtaining the cutoff radius tex2html_wrap_inline1253, we have chosen a value equal to the core mean radius, calculated in accord with an expression given by Chichkov & Shevelko (1981). In the RQDO calculations where the standard dipole-length transition operator is employed Q(r) = r, core-valence polarization is always accounted for implicitly through the semiempirical parameter of the model Hamiltonian.

2.2. Multiconfiguration Dirac-Fock method

The MCDF method, as implemented in the code we have employed (Dyall et al. 1989), is a generalization of the Dirac-Fock formalism, using a multiconfigurational trial function in the variation of the total energy. Within this model, an atomic state function is represented as a linear combination of configuration state functions built from antisymmetrized products of standard Dirac orbitals. These orbitals are eigen-functions of the one-electron total angular momentum operator rather than of the spin and orbital momentum operators independently (as it is the case in the non-relativistic multiconfigurational Hatree-Fock method). For details of the atomic MCDF model we refer to the review by Grant (1988).

The extended average level (EAL) mode (Dyall et al. 1989) has been used in the present calculations. We have chosen the results evaluated with the Babushkin gauge, given that they seem to be the most adequate ones in this context, given that in the relativistic limit, the Babushkin gauge corresponds to the length form of the matrix elements.

In order to achieve accurate results with this method, the most important configurations have been included. For the ground configuration tex2html_wrap_inline1257, several authors (Flambaum & Sushkow 1978; Biémont & Hansen 1986) found that the highly excited tex2html_wrap_inline1259 configuration gives the largest interaction. Similarly, the excited tex2html_wrap_inline1261 configuration interacts strongly with states of the tex2html_wrap_inline1263 configuration (Dembczynski & Rebel 1984). The important perturbation that appears between tex2html_wrap_inline1265 and tex2html_wrap_inline1267 is particularly important for the tex2html_wrap_inline1269 term, as Biémont (1986a) noticed. Consequently, these configurations have been included in our MCDF calculations for the ground and excited states. Computations which add the far-off configurations in which one electron belongs to highly excited orbitals have not been performed, given that the effects of these interactions may be considered to be negligible in calculating both energy levels and oscillator strengths.


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