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Table 3

Comparison of selected calculated and experimental energies (in Rydbergs).

Se0
Index Config. Term Small Medium Large NIST
1 4s2 4p4 3P2 0.0000 0.0000 0.0000 0.0000
2 3P1 0.0172 0.0177 0.0177 0.0181
3 3P0 0.0223 0.0225 0.0227 0.0231
4 1D2 0.1085 0.1034 0.1053 0.0873
5 1S0 0.1960 0.1826 0.1929 0.2045
6 4s2 4p3 5s 5S2 ... 0.3945 0.4302 0.4391
7 3S1 ... 0.4307 0.4791 0.4647
8 4s2 4p3 5p 5P1 ... 0.4964 0.5225 0.5399
9 5P2 ... 0.4974 0.5233 0.5403
10 5P3 ... 0.4991 0.5249 0.5412
11 4s2 4p3 4d 5D2 ... 0.5347 0.5533 0.5776
12 5D1 ... 0.5347 0.5533 0.5775
13 5D3 ... 0.5347 0.5533 0.5776
14 5D0 ... 0.5347 0.5532 0.5776
15 5D4 ... 0.5348 0.5534 0.5776
16 4s2 4p3 5p 3P1 ... 0.5396 0.5636 0.5524
17 3P2 ... 0.5404 0.5645 0.5529
18 3P0 ... 0.5409 0.5649 0.5804
19 4s2 4p3 4d 3D1 ... 0.5452 0.5760 0.5951
20 3D2 ... 0.5462 0.5764 0.5949
21 3D3 ... 0.5478 0.5776 0.5954
22 4s2 4p3 5s 3D2 ... 0.5569 0.5907 0.5634
23 3D1 ... 0.5571 0.5902 0.5621
24 3D3 ... 0.5584 0.5925 0.5672
25 1D2 ... 0.5701 0.6134 0.5785
I.P. ... ... 0.6377 0.6558 0.6590 0.7168
Se+
Index Config. Term Small Medium Large NIST
1 4s2 4p3 4S3/2 0.0000 0.0000 0.0000 0.0000
2 2D3/2 0.1527 0.1470 0.1413 0.1200
3 2D5/2 0.1581 0.1520 0.1457 0.1256
4 2P1/2 0.2204 0.2218 0.2104 0.2099
5 2P3/2 0.2267 0.2277 0.2156 0.2177
6 4s 4p4 4P5/2 0.7851 0.7569 0.7460 0.7643
7 4P3/2 0.8001 0.7708 0.7582 0.7799
8 4P1/2 0.8081 0.7783 0.7647 0.7877
9 4s2 4p2 5s 4P1/2 ... 0.9045 0.8912 0.8682
10 4P3/2 ... 0.9145 0.9002 0.8817
11 4P5/2 ... 0.9289 0.9129 0.8992
12 2P1/2 ... 0.9433 0.9254 0.9012
13 2P3/2 ... 0.9523 0.9276 0.9236
14 2D5/2 ... 1.0396 1.0192 0.9874
15 2D3/2 ... 1.0399 1.0187 0.9883
16 4s2 4p2 5p 2S1/2 ... 1.0541 1.0644 1.0699
I.P. ... ... 1.5128 1.5242 1.5388 1.5574
Se2+
Index Config. Term Small Medium Large NIST
1 4s2 4p2 3P0 0.0000 0.0000 0.0000 0.0000
2 3P1 0.0135 0.0142 0.0158 0.0000
3 3P2 0.0315 0.0334 0.0362 0.0000
4 1D2 0.1383 0.1406 0.1407 0.1188
5 1S0 0.2424 0.2710 0.2595 0.2591
6 4s 4p3 3D1 0.7935 0.8376 0.8308 0.8301
7 3D2 0.7937 0.8378 0.8313 0.8450
8 3D3 0.7967 0.8412 0.8353 0.8798
9 3P2 0.9267 0.9727 0.9654 0.9706
10 3P0 0.9274 0.9735 0.9675 0.9703
11 3P1 0.9275 0.9737 0.9676 0.9713
12 4s2 4p 4d 1D2a 1.0250 1.0685 1.0262 1.2685
13 3F2 1.1291 1.1691 1.1314 1.1304
14 3F3 1.1390 1.1795 1.1424 1.1419
15 3F4 1.1543 1.1962 1.1602 1.1610
16 1P1 1.2586 1.3019 1.3215 1.2479
17 3P2 1.2984 1.3365 1.3042 1.3004
18 3P1 1.3067 1.3453 1.3310 1.3009
19 3P0 1.3156 1.3559 1.3283 1.2941
20 3D1 1.3292 1.3673 1.3054 1.2816
21 3D3 1.3331 1.3701 1.3255 1.2969
22 3D2 1.3338 1.3718 1.3328 1.2704
23 1F3 1.4080 1.4427 1.3855 1.3548
24 4s 4p3 1D2a 1.4366 1.4801 1.4289 1.0258
I.P. ... ... 2.2322 2.2591 2.2585 2.2653
Se3+
Index Config. Term Small Medium Large NIST
1 4s2 4p 2P1/2 0.0000 0.0000 0.0000 0.0000
2 2P3/2 0.0359 0.0408 0.0399 0.0399
3 4s 4p2 4P1/2 0.6690 0.6954 0.7242 0.7235
4 4P3/2 0.6826 0.7110 0.7394 0.7379
5 4P5/2 0.7025 0.7332 0.7612 0.7617
6 2D3/2 0.9631 0.9645 0.9848 0.9496
7 2D5/2 0.9649 0.9675 0.9878 0.9542
8 2S1/2 1.2240 1.2380 1.2570 1.1736
9 2P1/2 1.3662 1.3312 1.3517 1.2405
10 2P3/2 1.3883 1.3537 1.3735 1.2608
11 4s2 4d 2D3/2 1.4846 1.4520 1.4404 1.3962
12 2D5/2 1.4868 1.4542 1.4425 1.3998
13 4p3 2D3/2 1.7948 1.8299 1.8413 1.7288
14 2D5/2 1.7999 1.8360 1.8473 1.7948
16 2P3/2 2.0512 2.0962 2.0974 1.9987
17 2P1/2 2.0536 2.0988 2.0977 2.0644
I.P. ... ... 3.0904 3.1181 3.1140 3.1564
Se4+
Index Config. Term Small Medium Large NIST
1 4s2 1S0 0.0000 0.0000 0.0000 0.0000
2 4s 4p 3P0 0.7789 0.7712 0.8130 0.8179
3 3P1 0.7912 0.7859 0.8255 0.8325
4 3P2 0.8179 0.8188 0.8529 0.8654
5 1P1 1.2842 1.2353 1.2567 1.2004
6 4p2 1D2 2.0516 1.8880 1.9396 1.9428
7 3P0 1.8912 1.9003 1.9485 1.9300
8 3P1 1.9072 1.9207 1.9655 1.9509
9 3P2 1.9303 1.9585 1.9973 1.9922
10 4s 4d 3D1 ... 2.2974 2.3557 2.3468
11 3D2 ... 2.2996 2.3577 2.3488
12 3D3 ... 2.3029 2.3608 2.3518
I.P. ... ... 4.8651 4.8835 4.9191 5.0211
Se5+
Index Config. Term Small Medium Large NIST
1 4s 2S1/2 0.0000 0.0000 0.0000 0.0000
2 4p 2P1/2 1.0065 1.0063 1.0272 1.0276
3 2P3/2 1.0521 1.0520 1.0840 1.0795
4 4d 2D3/2 ... 2.5111 2.5749 2.5773
5 2D5/2 ... 2.5168 2.5826 2.5835
I.P. ... ... 5.8878 5.8863 5.9592 6.0052
Se6+
Index Config. Term Small Medium Large NIST
1 3d10 1S0 0.0000 0.0000 0.0000 0.0000
2 3d9 4s 3D3 4.0123 4.0164 4.0173 4.0073
3 3D2 4.0351 4.0393 4.0401 4.0289
4 3D1 4.0731 4.0772 4.0781 4.0712
5 1D2 4.1138 4.1179 4.1187 4.1035
6 3d9 4p 3P2 5.0873 5.0914 5.0929 5.0913
7 3F3 5.1359 5.1400 5.1415 5.1360
8 3P1 5.1468 5.1509 5.1524 5.1545
9 3F4 5.1720 5.1762 5.1777 5.1771
10 3F2 5.1760 5.1801 5.1816 5.1809
11 3P0 5.1813 5.1854 5.1869 5.1922
12 1D2 5.2463 5.2505 5.2520 5.2408
13 1F3 5.2465 5.2507 5.2522 5.2448
14 3D3 5.2703 5.2745 5.2760 5.2705
15 1P1 5.2816 5.2858 5.2873 5.2696
16 3D1 5.3055 5.3098 5.3113 5.2989
17 3D2 5.3128 5.3170 5.3185 5.3104
I.P.b ... ... ... ... ... 11.4209

Notes. 

(a)

The internal identification scheme within AUTOSTRUCTURE likely mislabeled the Se2+ 4s2 4p 4d and 4s 4p31D2 terms, leading to the large discrepancies in calculated vs. experimental energies. If the identifications are exchanged, the energy agreement improves significantly.

(b)

Since we did not compute the electronic structure of Se7+, it was not possible to calculate the ionization potential of Se6+.

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