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2. Calculations

Since a consistent treatment of relativistic effects in both the target and scattered electron wavefunction is computationally demanding it is necessary to keep the dimensions of the problem to a reasonably small level. Thus the total wavefunction for the system target + electron was calculated in a 6- (KrIII ), 7- (KrIV ) and 8-state (KrV ) close-coupling representation. In Table 1 (click here) we list the spectroscopic target configurations along with a number of correlation configurations included essentially for improving the target energies. For transitions within the 4ptex2html_wrap_inline1571 tex2html_wrap_inline1573 ground configurations these target representations allow for sufficient collisional coupling with higher target states for the electron temperatures (and energies) under consideration. The SUPERSTRUCTURE package (Eissner et al. 1974; Nussbaumer & Storey 1978) has been employed to optimize the one-electron orbitals nl. The corresponding adjustable scaling parameters tex2html_wrap_inline1575 in the statistical-model potential are to be found in Table 2 (click here). Subsequently Table 3 (click here) shows the calculated fine-structure energy levels together with the observed values taken from Sugar & Musgrove (1991). Except for the lowest states the relative difference between theory and experiment is generally much less than 10%. The case of the KrIII and KrV tex2html_wrap_inline1577P ground term fine-structure states is marginal since the absolute deviations in the fine-structure energy splittings are similar to those of higher states. With regard to the first excited tex2html_wrap_inline1579Dtex2html_wrap_inline1581 term in KrIV the agreement could be further improved through the inclusion of, for example, 4f pseudo-orbitals. However, the corresponding pseudo-resonances in the collision strengths are located close to threshold and could significantly contribute to the thermally averaged collision strengths leading to inaccurate results. Finally, for selected transitions SUPERSTRUCTURE gf values calculated in the length and velocity formulations are given in Table 4 (click here). The agreement is reasonable considering the rather coarse description of the complex targets. We note that in the scattering calculations the theoretical energy levels have been replaced by those measured such that the target thresholds are adjusted to the correct values.

  table282
Table 1: Configurations included in the target representations. All configurations include tex2html_wrap_inline1585

  table296
Table 2: Values for the adjustable scaling parameters tex2html_wrap_inline1673 in the statistical-model potential used to calculate the one-electron orbitals

  table319
Table 3: Observed (Sugar & Musgrove 1991) and calculated KrIII , KrIV and KrV fine-structure energy levels in Ryd

  table427
Table 4: Comparison of selected SUPERSTRUCTURE gf values calculated in the length (L) and velocity (V) formulations for the KrIII , KrIV and KrV ions

The scattering calculations have been performed using two different approaches of various sophistication for the collisional problem with the inclusion of relativistic effects. These methods are based on: (a) purely algebraic recoupling of LS target terms to an LSJ coupling scheme and J-J coupling between target terms using term coupling coefficients (TCC 's) and (b) full intermediate coupling calculation using the BP Hamiltonian for electron-ion scattering. We begin with approximation (a) which has been discussed in Paper I. Here the solution of the collisional problem is efficiently achieved in LS-coupling by means of the Iron Project version of the R-matrix package (IP93) where the hamiltonian is taken to be the non-finestructure part tex2html_wrap_inline2145 of the low-Z Breit-Pauli hamiltonian
equation543
with tex2html_wrap_inline2149 being the usual non-relativistic Hamiltonian. tex2html_wrap_inline2151 and tex2html_wrap_inline2153 denote the one-body mass correction and Darwin term respectively. These relativistic operators yield important energy corrections to the N-electron target and (N+1)-electron intermediate bound states. Then the calculation of collision strengths for transitions between fine-structure target levels essentially involves an algebraic transformation of the transmission matrices (T=1-S) to intermediate coupling. Following Saraph (1978) relativistic effects are included to first order through a further transformation of the T-matrices using term-coupling coefficients. The latter are obtained as by-products in a BP run of the RAL version of the Iron Project R-matrix package (Eissner, private communication). As the TCC method neglects the fine-structure energy splitting of the target terms the effective collision strengths prove to be useful for higher temperatures such that the dominant contributions to the thermal average arise from collision energies above the fine-structure thresholds.

The more elaborate technique (b) used in this paper is based on the BP formulation of the R-matrix method (IP93). Here a consistent treatment of relativistic effects in both the target and scattered electron wavefunction is enabled through the use of the low-Z BP Hamiltonian
equation553
which beside the non-finestructure part tex2html_wrap_inline2163 (see Eq. (1)) contains the spin-orbit interaction tex2html_wrap_inline2165. The latter does not preserve LS symmetry but is diagonal in the total angular momentum J=L+S. Accordingly the matrix elements of the BP Hamiltonian are most conveniently evaluated in a pair coupling scheme with explicit consideration of all scattering channels including fine structure. Thus the size of the Hamiltonian matrices and, consequently, the computing time greatly exceed that of the TCC\ calculations. The numerical solution is handled using the QUB version of the Iron Project R-matrix package (IP93) followed by a run of the Opacity Project asymptotic region code STGF (Berrington et al. 1987).

Partial waves have been included for all total angular momenta and parity symmetries with tex2html_wrap_inline2171 which ensure sufficient convergence of the collision strengths for forbidden transitions within the target ground configuration. Due to the rather narrow resonance structure of the collision strengths we have set up the energy mesh in terms of the effective quantum number tex2html_wrap_inline2173 relative to the next higher target threshold. It has been found that a step width tex2html_wrap_inline2175 gives good resolution of the resonances. Close to thresholds where the effective quantum number exceeds a value of tex2html_wrap_inline2177 Gailitis averaging (Gailitis 1963) of the resonances is performed and a constant interval length tex2html_wrap_inline2179 in (z-scaled) energy is used.

  Table 5:   Effective collision strengths for KrIII, IV, V. The left-hand column indicates the values of the electron temperature (Kelvin). In the row containing the ion symbol the indices of the initial and final levels are coded as follows:



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