2.2. Theoretical Calculations and Transition Probabilities
To support the present experimental observations, theoretical calculations were made within the framework of a pseudo-relativistic Hartree-Fock (HFR) approach with the superposition of interacting configurations, which implemented in Cowan’s suite of codes [
11]. Two sets of atomic models with varying configuration types, described in
Table 3, were considered in this work. In both models the Slater’s parameters were kept at 85% of the HFR-value for the
, 80% for the
, 70% for
, and the
and
parameters were fixed at 100% of their HFR-values. A least-squares parametric fitting (LSF) was performed to minimize the differences between the observed and theoretical energy values in the Cs VI. The standard deviation (SD) of the parametric LSF is given in
Table 3 together with the total number of known levels and the number of free parameters involved in the fitting process, the latter is given in curly brackets. All fitted parameters together with their values in the LSF of the present HFR-B model is supplemented by us in
Table A1. Using these fitted energy parameters, the transition probabilities (TPs or gA-values) were re-calculated for Cs VI. The obtained gA-values from the HFR-B model along with their cancellation factor (
-values) are given in
Table 1. The LS percentage compositions of the observed energy levels from the present HFR-B calculations are given in
Table 2. As we compared our present LS percentage compositions with previously reported LS percentage compositions in references [
7,
8] a good matching was found. The LS assignments for most of the levels were found to be good without any ambiguity in our extensive calculation except for two levels of
configuration:-
at 209793.6 cm
and
at 216001.6 cm
, which were assigned to their second-largest LS percentage component (see
Table 2). This observation is in agreement with those made previously by Tauheed et al. [
7].
Our main purpose of employing two different models – HFR-A and HFR-B with varying configuration types – was to compute and compare the transition probabilities data. Accordingly to compare and estimate the uncertainties of the transition probabilities with those reported by Chayer et al. [
6] for the transition
+
+
} arrays in Cs VI. In their recent work, Chayer et al. used the multiconfiguration Breit-Pauli (MCBP) method to compute the A-values of C IV-VI. The MCBP method was implemented in the AUTOSTRUCTURE atomic structure code [
12,
13]. The configuration sets included in our HFR-A calculations are the same as those used in the MCBP calculations for Cs VI by Chayer et al., whereas those in our HFR-B model are more extensive in terms of the number of interacting configuration sets included in these calculations (see
Table 3). Two types of comparison were employed in this work:- i) a qualitative scheme using gA-values and ii) a quantitative scheme, described in refs. [
14,
15,
16,
17], based on
-values. The results of these comparisons were illustrated in
Figure 1. The agreement between gA-values obtained from the present HFR-A and HFR-B calculations is shown in
Figure 1(a), and their comparison of corresponding S-values given in
Figure 1(b). The latter
comparison shows gross disagreements within 26% for HFR-A and HFR-B models. Indeed the uncertainty for 56 strong lines with S≥0.10 AU (atomic units) was 9% and 47% for the remaining 27 weak lines (see
Figure 1(a)). All of these weak lines are strongly affected by cancellations, i.e., those having
, as a consequence, their S-values or gA-values are less reliable in comparison to those unaffected ones with
(see details ref. [
11]). There is an alternate method to derive the uncertainty for each S-value by means of generating different sets of LSF calculations with varying parameters within their uncertainty bounds. We use this method to estimate the uncertainty for each of the S-values obtained from the present HFR-B model. A total of six sets of LSF calculations were performed with varying parameters, and SDs of their S-values were computed and the same were taken to be an estimator for uncertainties in S-values. It should be noted that these SDs served as internal uncertainties for S-values obtained from the present HFR-B model, therefore, they represent as error bars in our final comparison model (see
Figure 1(d)). Nonetheless, the strong lines with S≥0.10 AU have an average uncertainty 5% and 18% for the other weak lines. The S-values which suffer strong cancellations have an average uncertainty of about 18% and unaffected ones were accurate within 3%. Our final comparison model for gA-values from the HFR-B with those from the MCBP method by Chayer et al. [
6] is shown in
Figure 1(c), and their corresponding S-values comparison is given in
Figure 1(d). To obtain more reliable estimates, this comparison model was selected, and its main results are summarized here. Though the gross disagreements between two sets of S-values fall within 160%, the strong lines with S≥1 AU are accurate within 24%, 34% for the lines within the mid-range of S∈[0.1, 1) AU, it is about 50% for weak lines with S∈[0.01, 0.1) AU, and the remaining very weak lines are accurate within two to three orders of magnitude. It has been found that most of the cancellation affected (25 out of 33) transitions from the HFR-B model with
fall in the category of accuracy >50%, and they are also the weak lines with S < 0.10 AU. All transitions listed
Table 1 were provided with gA-values and their uncertainty codes and
-values. The uncertainty codes are C types with an accuracy ≤25%, D+ with ≤40%, D with ≤50%, and those E types with an accuracy >50%.
Curtis [
18] previously determined semi-empirical branching fraction (BF) for lines in the
-
transition array in Sn I isoelectronic sequence (Sn I-Cs VI) by (least-squares) adjusting energy values of the levels involved, thereby obtained the optimized values for
and
parameters for
and
and
for
configuration, followed by determination of the mixing angles to compute the relative transition rates (A-values). Recently, Chayer et al. [
6] also reported the branching fractions (BFs), which computed from the MCBP A-values, for
transitions. The comparison of these two BF data sets with 13 lines shows a gross disagreement within 300%. The most deviated data points were for the following (mostly) inter-combination transitions: 5p
2 1S
0–5p6s
1,3, 5p
2 3P
0–5p6s
1, 5p
2 3P
1–5p6s
1, and 5p
2D
2–5p6s
3P
. This indicates that either the singlet-triplet mixing angles were not computed accurately in the calculations of Curtis [
18] or partly some of the MCBP A-values of Chayer et al. [
6] are largely uncertain for the
-
transitions. To investigate this, we compute the BFs for these transitions from their corresponding gA-values of the present HFR-A and HFR-B models. A good agreement (within 10%) between BF-values obtained from HFR-A and HFR-B models was found for the
-
transitions. Nevertheless, the BFs from the extensive HFR-B model was selected by us for their consequent comparison with those of Curtis [
18] and Chayer et al. [
6]. The results of this comparison are shown in
Figure 2(a). It has been found that the general agreement between BFs of HFR-B and those of Curtis is good except for two inter-combinations 5p
2S
0–5p6s
and 5p
2P
0–5p6s
transitions, which shows that the computed singlet-triplet mixing angles alone were inadequate to define A-values for these transitions by Curtis [
18]. It should be noted that the intermediate coupling semi-empirical approaches of Curtis [
18] are valid in the absence of configuration interaction. However, this assumption is not fully true for complex atomic systems, including Cs VI, in which both intra- and inter-configuration interactions are significant and particularly for the spin-forbidden inter-combination lines which are more sensitive to cancellation effects [
19].
Figure 2(b) shows the gross comparison of the BFs from the present HFR-B model with those from the MCBP calculations of Chayer et al. [
6] the transition
+
+
} arrays, and their overall agreement is found to be reasonably good.