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Home All issues Volume 657 (January 2022) A&A, 657 (2022) A61 Full HTML
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Table 1

Reference configurations and active orbital sets used to build up the MCDF active space by single and double electron excitations to the corresponding active orbital sets along with the number of configuration state functions (CSFs), NCSF, generated for the MCDF expansions in carbon, silicon, calcium, chromium, and nickel ions with N = 2–28 electrons.

N Ions Reference configurations (a) Active orbital set NCSF
2 C V, Si XIII, Ca XIX, Cr XXIII, Ni XXVII 1s2, 1s2s, 1s2p {1s, 2s, 2p, 3s, 3p, 3d} 98
3 C IV, Si XII, Ca XVIII, Cr XXII, Ni XXVI 1s22s, 1s22p, 1s2s2, 1s2s2p, 1s2p2 {1s, 2s, 2p, 3s, 3p, 3d} 515
4 C III, Si XI, Ca XVII, Cr XXI, Ni XXV 1s22s2, 1s22s2p, 1s22p2, 1s2s22p, 1s2s2p2, 1s2p3 {1s, 2s, 2p, 3s, 3p, 3d} 1847
5 C II, Si X, Ca XVI, Cr XX, Ni XXIV 1s22s22p, 1s22s2p2, 1s22p3, 1s2s22p2, 1s2s2p3, 1s2p^4 {1s, 2s, 2p, 3s, 3p, 3d} 4107
6 C I, Si IX, Ca XV, Cr XIX, Ni XXIII 1s22s22p2, 1s22s2p3, 1s22p4, 1s2s22p3, 1s2s2p4, 1s2p5 {1s, 2s, 2p, 3s, 3p, 3d} 6730
7 Si VIII, Ca XIV, Cr XVIII, Ni XXII 1s22s22p3, 1s22s2p4, 1s22p5, 1s2s22p4, 1s2s2p5, 1s2p6 {1s, 2s, 2p, 3s, 3p, 3d} 7389
8 Si VII, Ca XIII, Cr XVII, Ni XXI 1s22s22p4, 1s22s2p5, 1s22p6, 1s2s22p5, 1s2s2p6 {1s, 2s, 2p, 3s, 3p, 3d} 6013
9 Si VI, Ca XII, Cr XVI, Ni XX 1s22s22p5, 1s22s2p6, 1s2s22p6 {1s, 2s, 2p, 3s, 3p, 3d} 2638
10 Si V, Ca XI, Cr XV, Ni XIX 1s22s22p6, 1s22s22p53s, 1s22s22p53p, 1s2s22p63s, 1s2s^22p^63p {1s, 2s, 2p, 3s, 3p, 3d} 12 564
11 Si IV, Ca X, Cr XIV, Ni XVIII 3s, [2p]3s2, [2p]3s3p, [1s]3s^2, [1s]3s3p {1s, 2s, 2p, 3s, 3p, 3d, 4s} 25 914
12 Si III, Ca IX, Cr XIII, Ni XVII 3s2, [2p]3s23p, [1s]3s23p {1s, 2s, 2p, 3s, 3p, 3d, 4s} 16 853
13 Si II 3p, [2p]3p2, [1s]3p2 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 35 109 (*)
13 Ca VIII, Cr XII, Ni XVI 3p, [2p]3p2, [1s]3p2 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 35 109
14 Si I 3p^2, [2p]3p^3, [1s]3p^3 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 46 771 (*)
14 Ca VII, Cr XI, Ni XV 3p2, [2p]3p3, [1s]3p3 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 46 771
15 Ca VI, Cr X, Ni XIV 3p3, [2p]3p4, [1s]3p4 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 37 967
16 Ca V, Cr IX, Ni XIII 3p4, [2p]3p5, [1s]3p5 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 12 981
17 Ca IV, Cr VIII, Ni XII 3p5, [2p]3p6, [1s]3p6 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 6312
18 Ca III, Cr VII, Ni XI 3p6, [3p]3d, [2p]3d, [1s]3d {1s, 2s, 2p, 3s, 3p, 3d, 4s} 20 009
19 Ca II 4s, [3p]4s2, [2p]4s2, [1s]4s2 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 43 271 (*)
19 Cr VI, Ni X 3d, [3p]3d2, [2p]3d2, [1s]3d2 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 43 271
20 Ca I 4s2, [3p]3d4s2, [2p]3d4s2, [1s]3d4s2 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 71 135 (*)
20 Cr V, Ni IX 3d2, [3p]3d3, [2p]3d3, [1s]3d3 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 71 135
21 Cr IV, Ni VIII 3d3, [3p]3d4, [2p]3d4, [1s]3d4 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 85 798
22 Cr III, Ni VII 3d^4, [3p]3d5, [2p]3d5, [1s]3d5 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 81 237
23 Cr II 3d5, [3p]3d6, [2p]3d6, [1s]3d6 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 2681(*)
23 Ni VI 3d5, [3p]3d6, [2p]3d6, [1s]3d6 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 57 189
24 Cr I 3d5 4s, [3p]3d6 4s, [2p]3d6 4s, [1s]3d64s {1s, 2s, 2p, 3s, 3p, 3d, 4s} 8660(*)
24 Ni V 3d6, [3p]3d7, [2p]3d7, [1s]3d7 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 8660
25 Ni IV 3d7, [3p]3d8, [2p]3d8, [1s]3d8 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 2200(*)
26 Ni III 3d8, [3p]3d9, [2p]3d9, [1s]3d9 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 700(*)
27 Ni II 3d9, [3p]3d10, [2p]3d10, [1s]3d10 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 144(*)
28 Ni I 3d8 4s2, [3p]3d9 4s2, [2p]3d9 4s2, [1s]3d94s2 {1s, 2s, 2p, 3s, 3p, 3d, 4s} 88(*)

Notes.(a) [nℓ] means a hole in the nℓ subshell.(*)Only single excitations were considered.

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