A&A 418, 371-385 (2004)
DOI: 10.1051/0004-6361:20034564
K. M. Aggarwal - F. P. Keenan
Department of Pure and Applied Physics, The Queen's University of Belfast, Belfast BT7 1NN, Northern Ireland, UK
Received 23 October 2003 / Accepted 19 January 2004
Abstract
Energy levels and radiative rates for transitions among the lowest 97 fine-structure levels belonging to the (1s22s22p6) 3s23p2, 3s3p3, 3s23p3d, 3p4,
3s3p23d and 3s23d2 configurations of Fe XIII have been calculated using the fully relativistic GRASP code. Additionally, collision strengths for transitions among
these levels have been computed using the Dirac Atomic R-matrix Code (DARC) of Norrington & Grant (2004). Radiative rates and oscillator strengths are tabulated
for all allowed transitions among the 97 fine-structure levels, while collision strengths are reported for some transitions at a few energies above thresholds.
Comparisons are made with the available results, and the accuracy of the data is assessed.
Key words: atomic data - atomic processes
Earlier calculations for Fe XIII have been performed by many workers, but the most recent and comprehensive results available today are those of Gupta & Tayal (1998).
They have reported energy levels, radiative rates, and collision strengths ()
for transitions among 26 fine-structure levels of the 3s23p2, 3s3p3
and 3s23p3d configurations. Furthermore, they have resolved resonances in thresholds region and have reported results for effective collision strengths (
)
at
temperatures below
K, which is sufficient for applications in plasma diagnostics. In their calculations they have included configuration interaction (CI)
for generating wavefunctions, and one-body relativistic operators for calculating
.
Therefore, their results should be the most reliable available today. However,
in a recent paper Landi (2002) has emphasized a need for fresh calculations (for both transition rates and collision rates), because electron densities derived from line ratios
calculated from the recent atomic data of Gupta & Tayal (1998) and earlier data of Fawcett & Mason (1989) differ by a factor of two, and hence provide different results for
plasma diagnostics.
Apart from the above reason, we find that there is scope for extension as well as improvement over the results of both Fawcett & Mason (1989) and Gupta & Tayal (1998).
We achieve this by extending the calculations to 97 levels, and hence including resonances
arising from the higher lying levels, mainly from the 3p4, 3s3p23d and 3s23d2 configurations. Apart from this, we are adopting an independent approach for calculating
the wavefunctions as well as the collision strengths. To be specific, we are employing the GRASP (General-purpose Relativistic Atomic Structure Program) of Dyall et al. (1989)
and DARC (Dirac Atomic R-matrix Code) of Norrington & Grant (2004) for the computations of wavefunctions and ,
respectively. This is in contrast to the use of the
CIV3 (Hibbert 1975) and Breit-Pauli R-matrix (Scott & Taylor 1982) programs by Gupta & Tayal (1998), and SuperStructure (SS: Eissner et al. 1974) and
Distorted-Wave (DW: Eissner & Seaton 1972) codes by Fawcett & Mason (1989). Thus our calculations are fully relativistic in the jj coupling scheme, in comparison
to their semi-relativistic approach of the
coupling scheme.
The (1s22s22p6) 3s23p2, 3s3p3, 3s23p3d, 3p4, 3s3p23d and 3s23d2 configurations of Fe XIII give rise to 97 fine-structure levels, listed in Table 1. To calculate level energies, and oscillator strengths and radiative rates for allowed transitions among these levels, we have adopted the GRASP code of Dyall et al. (1989). Thus relativistic effects have been fully taken into account, unlike earlier calculations which have neglected the two-body relativistic operators.
Table 1: Target levels of Fe XIII and their threshold energies (in Ryd).
In Table 1 we list our energy levels obtained with above 6 configurations. Also included in this table are the CIV3 energies of Gupta & Tayal (1998)
and the experimentally compiled energies by NIST (http://www.physics.nist.gov/PhysRefData). The experimental values for all levels are not yet available, but for common
levels the agreement between theory and experiment is better than 5% for most of the levels, and the discrepancy is up to 8% for two levels, namely 3s3p3 1D02 (13)
and 3s3p3 3S01 (15). The agreement between the experimental and theoretical CIV3 energies is slightly better for some levels, although discrepancy between the two is up
to 9% - see level 2 i.e. 3s23p2 3P1. In the absence of experimental results for most of the levels listed in Table 1, one way to improve energy levels is to include
additional CI. The 3p33d, 3s3p3d2 and 3s3d3 configurations generate 38, 90 and 38 additional levels, respectively. These additional levels lie in the energy range 9.80 to 13.20 Ryd, which is towards the higher end of the energy levels in Table 1. Hence CI with these levels does make a difference for some of the levels. Similarly, the
3s23p4
configurations give rise to 76 additional levels in the energy range of 12.60 to 16.50 Ryd. Levels of other configurations (such as: 3p23d2 and 3d4) lie
in a much higher energy range, and hence do not make any appreciable impact on the energies of the levels listed in Table 1. Therefore, we have performed a larger calculation with
301 levels of the 3s23p2, 3s3p3, 3s23p3d, 3p4, 3s3p23d, 3s23d2, 3p33d, 3s3p3d2, 3s3d3 and 3s23p4
configurations, and the level
energies so obtained are also listed in Table 1. These results from a larger CI calculation improve energy levels up to 7%, and reduce the discrepancy with the corresponding
experimental results. Also level orderings are slighly different, between our 6 and 13 configurations calculations, in a few instances such as levels 14/15 and 21/22. In
conclusion we may state that apart from relativistic effects, CI is still important for Fe XIII, which has a comparatively high nuclear charge with Z = 26.
In spite of observing the effect of additional CI on energy levels of Fe XIII, we are restricting our calculations to 97 levels among the first six configurations listed above, because levels of other configurations cross over with the levels of the 3s3p23d and 3s23d2 configurations, and inclusion of a significantly large additional levels in a collision calculation is beyond the limit of our available computational resources.
The absorption oscillator strength (fij) and radiative rate Aji (in s-1) for an allowed transition
are related by the following expression:
![]() |
(1) |
In Table 3 we compare our oscillator strengths for those transitions for which Gupta & Tayal (1998, henceforth GT) have reported their results. This will
facilitate a comparison with their corresponding results of
in the next section. Also included in this table are results from our other two GRASP calculations, which
have been performed with 6 configurations (namely, 3s23p2,
3s3p3, 3s23p3d, 3p4, 3s3p3d2 and 3p33d), and all 13 (listed in the previous section) configurations, and will be referred to as GRASP6 and GRASP13,
respectively. The six configurations listed above are those
which were included by Fawcett & Mason (1989, henceforth FM) in their calculations of collision strengths, and hence will facilitate a comparison
with their
values in the next section. The 13 configuration calculations have been included here just to demonstrate that CI is very important for Fe XIII.
Table 3:
Comparison of oscillator strengths for some transitions of Fe XIII. (
).
The CIV3 results of GT agree with the corresponding GRASP6 and GRASP13 f-values within a factor of two, for most of the transitions listed in Table 3. However, for a few weaker transitions whose f-values are comparatively small, the differences between the two calculations can be up to several orders of magnitude - see, for example, 2-20, 3-8, 3-22 and 4-12 transitions. Similarly, the f-values from our GRASP6 and GRASP13 calculations agree to better than 50% for most of the transitions, but differences for weaker transitions can be up to several orders of magnitude - see, for example, 3-22, 3-28, 4-12, 4-28 and 5-23 transitions. Our results listed in Table 2 and referred to as GRASP in Table 3 agree with those of GRASP13 within a factor of two, but differences for some of the transitions (such as: 2-18, 4-19, 4-24 and 5-15) are up to a factor of three. Furthermore, for very weak transitions (such as: 2-20, 4-12 and 4-28) the two sets of f-values differ by up to several orders of magnitude. This is due to the effect of cancellation among mixing coefficients, but we may emphasize here that such weak transitions do not play any significant role in plasma diagnostics. The other results available in the literature are of Bromage et al. (1978) for a few transitions. Their f-values (not listed in Table 3) agree with those of GRASP6 within a factor of two for many common transitions, but are higher by a factor of 5 for the 3-20 transition. In conclusion, we may state that CI (apart from relativistic effects) is very important for Fe XIII, and results have not (truly) converged within the 13 configurations considered in the present work. To improve the calculations further, more extensive CI needs to be included. This may be possible to achieve with available resources, but will make the collisional calculations intractable, as discussed in Sect. 1. Therefore, the results for radiative rates and oscillator strengths listed in Table 2 for transitions in Fe XIII are probably the best available under the circumstances, although scope remains for improvement.
We now briefly comment on the accuracy assessment of our radiative rates presented in Table 2. It is clear from the discussion above that the present radiative rates have enough
scope for improvement by including further CI. Successive inclusion of more and more configurations generally provides converging results for a majority of transitions, especially
those whose f-values are not insignificant. Because of cross over of the levels of many configurations, this approach is not very practical for the Fe XIII ion. A criterion
which is generally adopted for the accuracy assessment of a calculation such as the present one, is the agreement achieved between the length and velocity forms of the f-values
and/or the radiative rates. For about 20% of strong transitions (
)
the two forms of f-values differ by more than 20%, whereas they differ by more than 50%
for only 6% of such transitions. In our opinion, such a result is highly satisfactory considering the large number of transitions involved in the calculations.
On the other hand, GT included CI among configurations of the n = 3 complex plus 3s23p4f, and one-body relativistic operators in the Breit-Pauli approximation.
Furthermore, they extended the partial waves and energy ranges of FM from L = 7 and E = 45 Ryd to L = 25 and E = 60 Ryd, respectively, and included resonances in thresholds
region in order to calculate results for
up to
K. They excluded the 3s3p3 5S02 level from their calculations, which should not
seriously affect their results for a majority of transitions. However, a comparison of
values shown in their Table 4 makes a few anomalies obvious. For example, their
values differ from those of FM by more than two orders of magnitude for some transitions, such as: 1-5 (3s23p2 3P0-3s23p2 1S0) and 2-20
(3s23p2 3P1-3s23p3d 3P01). The 1-5 is a 0-0 forbidden transition
whose
value is expected to be small, but GT's results are higher than those of
FM by over two orders of magnitude. This could be a result of their choice of the earlier version of the R-matrix program (Scott & Taylor 1982) they adopted,
which is known to have some errors, as their similar results for Fe XI also suffer from the same problem - see Aggarwal & Keenan (2003) for details and examples.
However, 2-20 is an allowed transition, whose
value is not only expected to be significant, but should also increase with
increasing energy. The GT results for this transition are in total contrast with those of FM, mainly because their f-value is very small, i.e. 0.0001. However, the f-value
of FM calculations for this transition should be even smaller (see Table 3, especially column GRASP6). Such allowed transitions with very small f-values generally behave as
forbidden transitions, and hence their
values are insignificantly small. However, the corresponding results of FM appear to be contrary. This could be a result of some
levels mixing, as often SS, DW and JAJOM follow different levels ordering, and therefore level identification sometimes becomes ambiguous, as discussed by Aggarwal et al.
(2003) for transitions in Fe XVII.
The other anomaly is that the GT values of
for almost all strong allowed transitions, such as 1-20 (3s23p2 3P0-3s23p3d 3P01), 2-19
(3s23p2 3P1-3s23p3d 3P02) and 3-25 (3s23p2 3P2-3s23p3d3D03), are up to 50% lower than
those of FM - see Table 4 of Gupta & Tayal (1998), or the present Table 4. This could be a direct consequence of their (up to 25%) lower f-values, as seen in Table 3.
However, for some other strong transitions, such as:
1-15 (3s23p2 3P0-3s3p3 3S01), 2-15 (3s23p2 3P1-3s3p3 3S01), 2-22 (3s23p2 3P1-3s23p3d 1D02), 4-19
(3s23p2 1D2-3s23p3d 3P02), 5-18 (3s23p2 1S0-3s3p3 1P01), and 5-28 (3s23p2 1S0-3s23p3d 1P01), the f-values of GT should be comparable with those of FM (see Table 3), yet the GT values of
are lower by up to a factor of two. These large differences in the two sets
of
have been attributed by GT to the possibility of overestimation by FM. However, such large differences for strong transitions (for both f and
)
are bound to affect
the calculations of line ratios, and subsequently of plasma diagnostics. Therefore, it will be useful to assess the accuracy of these calculations by another independent one.
For the computations of collision strengths, we have employed the DARC program of Norrington & Grant (2004). This
program includes the relativistic effects in a systematic way, in both the target description and the scattering model. It is based on the jj coupling scheme,
and uses the Dirac-Coulomb Hamiltonian in the R-matrix approach. However, because of the inclusion of fine-structure in the definition of channel coupling, the
matrix size of the Hamiltonian increases substantially, making the calculations computationally more expensive. The R-matrix radius has been adopted to be 3.0 au,
and 15 continuum orbitals have been included for each
channel angular momentum for the expansion of the wavefunction. This allows us to compute
up to an energy of 120 Ryd. The maximum number of channels for a
partial wave is 475, and the corresponding size of the Hamiltonian matrix is 7138. In order to obtain convergence of
for all transitions and at all energies,
we have included all partial waves with angular momentum
,
although a higher range would have been preferable for the convergence of allowed transitions,
especially at higher energies. Unfortunately however, given the resources available to us, this was not possible. Nevertheless, to account for the inclusion of
higher neglected partial waves, we have included a top-up, based on the Coulomb-Bethe approximation for allowed transitions and geometric series for
forbidden transitions.
In Figs. 1a and 2a we show the variation of
with angular momentum J at three energies of 15, 30 and 45 Ryd, and for two transitions, namely 2-3
(3s23p2 3P1-3s23p2 3P2) and 4-5 (3s23p2 1D2-3s23p2 1S0), respectively. The corresponding results at three higher energies of
60, 90 and 120 Ryd are shown in Figs. 1b and 2b. Both of these are forbidden transitions, but have comparatively higher magnitude. For both of these (beside similar
other) transitions, values of
have (almost) fully converged including the highest energy of our calculations, i.e. 120 Ryd. In Figs. 3a-5a we show similar results for
three allowed transitions, namely 1-20 (3s23p2 3P0-3s23p3d 3P01), 2-23 (3s23p2 3P1-3s23p3d 3D01), and 3-19
(3s23p2 3P2-3s23p3d 3P02), at three energies of 15, 30 and 45 Ryd.
These transitions have particularly been selected, because our GRASP and earlier CIV3 f-values of GT are in total agreement,
and those of FM also agree within 15%. This satisfactory agreement among different sets of
f-values will facilitate a direct comparison among the
values, which
we will discuss below. However, it is clear from these figures that for all these (and other similar) transitions, values of
have fully converged
within the partial waves range of our calculations (i.e.
), at energies below
45 Ryd. Therefore, the contribution of higher neglected partial waves will be
insignificant. However, even this large range of partial waves is not sufficient for the convergence of
at higher energies, as can be seen in Figs. 3b-5b for the same
1-20, 2-23, and 3-19 transitions, at three energies of 60, 90 and 120 Ryd.
In Table 4 we compare our results of
with those of FM and GT for transitions from the levels of the 3s23p2 configuration to
those of the 3s3p3 and 3s23p3d configurations, because these are the only transitions common among the three calculations. Similarly, the three energies of 15, 30 and 45 Ryd are the only common energies. However, a complete list of
for all 4656
inelastic transitions among the lowest 97 fine-structure
![]() |
Figure 1: a) Partial collision strengths for the 3s23p2 3P1-3s23p2 3P2 (2-3) transition of Fe XIII, at three energies of 15 Ryd (circles), 30 Ryd (triangles), and 45 Ryd (stars). |
Open with DEXTER |
![]() |
Figure 1: b) Partial collision strengths for the 3s23p2 3P1-3s23p2 3P2 (2-3) transition of Fe XIII, at three energies of 60 Ryd (circles), 90 Ryd (triangles), and 120 Ryd (stars). |
Open with DEXTER |
![]() |
Figure 2: a) Partial collision strengths for the 3s23p2 1D2-3s23p2 1S0 (4-5) transition of Fe XIII, at three energies of 15 Ryd (circles), 30 Ryd (triangles), and 45 Ryd (stars). |
Open with DEXTER |
![]() |
Figure 2: b) Partial collision strengths for the 3s23p2 1D2-3s23p2 1S0 (4-5) transition of Fe XIII, at three energies of 60 Ryd (circles), 90 Ryd (triangles), and 120 Ryd (stars). |
Open with DEXTER |
![]() |
Figure 3: a) Partial collision strengths for the 3s23p2 3P0-3s23p3d 3P10 (1-20) transition of Fe XIII, at three energies of 15 Ryd (circles), 30 Ryd (triangles), and 45 Ryd (stars). |
Open with DEXTER |
![]() |
Figure 3: b) Partial collision strengths for the 3s23p2 3P0-3s23p3d 3P10 (1-20) transition of Fe XIII, at three energies of 60 Ryd (circles), 90 Ryd (triangles), and 120 Ryd (stars). |
Open with DEXTER |
![]() |
Figure 4: a) Partial collision strengths for the 3s23p2 3P1-3s23p3d 3D10 (2-23) transition of Fe XIII, at three energies of 15 Ryd (circles), 30 Ryd (triangles), and 45 Ryd (stars). |
Open with DEXTER |
![]() |
Figure 4: b) Partial collision strengths for the 3s23p2 3P1-3s23p3d 3D10 (2-23) transition of Fe XIII, at three energies of 60 Ryd (circles), 90 Ryd (triangles), and 120 Ryd (stars). |
Open with DEXTER |
![]() |
Figure 5: a) Partial collision strengths for the 3s23p2 3P2-3s23p3d 3P20 (3-19) transition of Fe XIII, at three energies of 15 Ryd (circles), 30 Ryd (triangles), and 45 Ryd (stars). |
Open with DEXTER |
![]() |
Figure 5: b) Partial collision strengths for the 3s23p2 3P2-3s23p3d 3P20 (3-19) transition of Fe XIII, at three energies of 60 Ryd (circles), 90 Ryd (triangles), and 120 Ryd (stars). |
Open with DEXTER |
Table 4:
Comparison of collision strengths for some transitions of Fe XIII. (
).
![]() |
Figure 6: Partial collision strengths for the 3s23p2 1S0-3s23p3d 1P10 (5-28) transition of Fe XIII, at three energies of 15 Ryd (circles), 30 Ryd (triangles), and 45 Ryd (stars). |
Open with DEXTER |
levels of Fe XIII in a wider energy
range (10.5 to 120.0 Ryd) will be reported in a later publication along with results for .
As stated above, the
values of GT for the 1-5 (0-0) transition are higher by over two orders of magnitude, and are in total
disagreement with the other two calculations. However, for all forbidden transitions there is a general agreement between our present and their earlier calculations, although
differences for three transitions (namely, 1-4, 3-4 and 3-5) are up to a factor of two. Similarly, differences between the two calculations for allowed transitions are up
to a factor of four (see, for example, 1-18, 1-28, 2-15 and 2-18 transitions), but are in accordance with the differences in the wavefunctions, i.e. in the f-values, as seen in
Table 3. This satisfactory agreement between the two independent R-matrix calculations is mainly because both calculations have included a wide range of partial waves,
which are fully sufficient for the convergence of
for the forbidden transitions, and are nearly sufficient for the allowed transitions, as shown earlier in
Figs. 1a-5a.
However, the other results of FM listed in Table 4 differ with the other two calculations for many transitions. Their results of
are
underestimated, by up to a factor
of four, for many forbidden transitions, such as: 2-17, 2-25, and 5-22. Moreover, the differences increase with increasing energy. This is clearly a result of a limited range of
partial waves (
)
included by them, which is not sufficient for the convergence of
as shown in Figs. 1a and 2a.
Similarly, their results of
also differ for many allowed transitions, such as: 1-15, 2-15, 2-22, 3-24, 4-19 and 5-18, by up to a factor of six. Some of these
differences in
are a result of the corresponding differences in the f-values. However, there are many transitions for which the three calculations produce nearly
the same values of oscillator strengths, see, for example, transitions 1-7, 2-8, 3-26, 4-25, and 5-28, yet the
values of FM are higher by up to 50%.
For many of these transitions,
have nearly converged within
39.5, as shown earlier in Figs. 3a-5a, and hence the contribution of higher neglected
partial waves is almost negligible. As a further example, we show our partial
in Fig. 6 for the 5-28 (3s23p2 1S0-3s23p3d 1P01) transition,
because the three sets of f-values agree within 10% - see Table 3. Our present and earlier results of GT agree to better than 5% at all three energies of 15, 30 and 45 Ryd,
but the corresponding
of FM are higher by up to 30%. Clearly, FM have overestimated the contribution of higher neglected partial waves with
.
Moreover, for some of the transitions, such as 1-23 and 2-20, the FM values of
are lower and higher by factors of 2 and 50, respectively, and are not in
accordance with their corresponding f-values.
In this paper we have reported a consistent set of results for energy levels, radiative rates, and collision strengths for transitions among 97 fine-structure levels of
Fe XIII. Relativistic effects and CI have been included while generating the wavefunctions, and a large range of partial waves has been included to ensure the convergence
of .
Apart from performing our calculations in the jj coupling scheme, we have attempted to make an overall improvement over the existing results. These improvements
have mainly been achieved by the inclusion of:
(i) a larger number of levels, (ii) a wider range of partial waves, and (iii) a higher range of energy.
Our results of collision strengths are in broad agreement with those of GT, and the differences, if any, are in accordance with the wavefunctions. However, the corresponding
results of FM are found to be deficient. For forbidden transitions, their values of
are underestimated, whereas for the allowed transitions they are overestimated.
Additionally, for some of the allowed transitions their results of
are not in accordance with their corresponding f-values.
Our results for energy levels are assessed to be accurate to 5%, whereas for radiative rates and collision strengths the accuracy should be better than 20%, for a
majority of transitions. The accuracy of our present results can be further improved by the inclusion of additional CI, which may be possible in future calculations. Regarding
the discrepancies observed by Landi (2002) in applying the atomic data of FM and GT in plasma diagnostics, we may state that the results of FM are deficient for almost all
transitions. For forbidden transitions their results of
are underestimated, and for the allowed ones are overestimated. Therefore, any agreement between experimental
observations and parameters derived from
their data will probably be fortuitous. However, the corresponding results of GT are almost as accurate as presented in this work, but are confined to a limited number of levels
only. Furthermore, it may not be appropriate at this stage to give any accuracy assessments of their results for effective collision strengths (
), which
were employed by Landi (2002). To obtain results for
we need to resolve resonances in thresholds region, because their contribution is
often significant, if not dominant, especially for the forbidden transitions. These calculations will take a significantly long time to conclude, but we hope to resolve the
discrepancy in future.
Acknowledgements
This work has been financed by the EPSRC and PPARC of the UK, and we wish to thank Dr. Patrick Norrington for making his code available to us prior to publication. F.P.K. is grateful to A.W.E. Aldermaston for the award of a William Penney Fellowship.