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Table 3

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

Kr0
index config. term small medium large NIST
1 4s2 4p6 1S0 0.0000 0.0000 0.0000 0.0000
2 4s2 4p5 5s 3P2 ... 0.7389 0.7322 0.7288
3 3P1 ... 0.7492 0.7427 0.7374
4 3P0 ... 0.7781 0.7711 0.7763
5 1P1 ... 0.7868 0.7803 0.7823
6 4s2 4p5 5p 3S1 ... 0.8301 0.8254 0.8308
7 3D2 ... 0.8482 0.8438 0.8410
8 1P1 ... 0.8567 0.8514 0.8412
9 3P2 ... 0.8605 0.8550 0.8472
10 3P0 ... 0.8833 0.8776 0.8486
11 3D3 ... 0.8489 0.8431 0.8574
12 4s2 4p5 4d 3P0 0.8573 0.8918 0.8846 0.8818
13 3P1 0.8596 0.8938 0.8869 0.8847
14 4s2 4p5 5p 3D1 ... 0.8873 0.8822 0.8894
15 4s2 4p5 4d 3F4 0.8630 0.8959 0.8909 0.8902
16 4s2 4p5 5p 3P1 ... 0.8940 0.8886 0.8912
17 4s2 4p5 4d 3P2 0.8637 0.8973 0.8912 0.8925
18 3F3 0.8655 0.8979 0.8935 0.8951
19 1D2 0.8703 0.9027 0.8987 0.9008
20 3D3 0.8715 0.9037 0.8998 0.9009
21 3D1 0.8822 0.9139 0.9113 0.9079
22 4s2 4p5 5p 1D2 ... 0.8937 0.8883 0.9080
I.P. ... ... 0.9915 1.0218 1.0177 1.0290
Kr+
index config. term small medium large NIST
1 4s2 4p5 2P3/2 0.0000 0.0000 0.0000 0.0000
2 2P1/2 0.0448 0.0441 0.0487 0.0489
3 4s 4p6 2S1/2 1.0103 1.0506 1.0213 0.9933
4 4s2 4p4 5s 4P5/2 ... 1.0437 1.0277 1.0282
5 4P3/2 ... 1.0650 1.0508 1.0488
6 4P1/2 ... 1.0808 1.0682 1.0717
7 2P3/2 ... 1.1014 1.0891 1.0796
8 4s2 4p4 4d 4D7/2 1.0811 1.1246 1.1011 1.0954
9 4D5/2 1.0833 1.1267 1.1032 1.0974
10 4D3/2 1.0880 1.1314 1.1083 1.1026
11 4s2 4p4 5s 2P1/2 ... 1.1260 1.1188 1.1027
12 4s2 4p4 4d 4D1/2 1.0930 1.1374 1.1116 1.1097
13 4F9/2 1.1282 1.1717 1.1600 1.1482
14 4s2 4p4 5s 2D3/2 ... 1.1912 1.1811 1.1628
15 2D5/2 ... 1.1941 1.1848 1.1652
16 4s2 4p4 4d 4F7/2 1.1437 1.1871 1.1763 1.1658
17 4F5/2 1.1563 1.1997 1.1905 1.1819
18 4F3/2 1.1630 1.2063 1.1980 1.1893
19 4P1/2 1.1642 1.2126 1.1946 1.1928
20 2P3/2 1.1997 1.2490 1.2299 1.1972
21 2F7/2 1.1806 1.2241 1.2137 1.1995
22 4P5/2 1.1846 1.2126 1.2168 1.2117
23 4s2 4p4 5p 4P5/2 ... 1.2244 1.2344 1.2204
24 4P3/2 ... 1.2289 1.2385 1.2237
25 4s2 4p4 4d 2F5/2 1.2041 1.2489 1.2402 1.2263
26 4s2 4p4 5p 4P1/2 ... 1.2126 1.2536 1.2373
27 4D7/2 ... 1.2443 1.2633 1.2373
28 4D5/2 ... 1.2782 1.3002 1.2400
29 4D1/2 ... 1.2781 1.2983 1.2772
30 4D3/2 ... 1.2694 1.2903 1.2610
I.P. ... ... 1.7461 1.7636 1.7555 1.7904
1 4s2 4p4 3P2 0.0000 0.0000 0.0000 0.0000
2 3P1 0.0386 0.0394 0.0385 0.0414
3 3P0 0.0457 0.0464 0.0463 0.0484
4 1D2 0.1550 0.1558 0.1498 0.1334
5 1S0 0.2850 0.2862 0.3019 0.3014
6 4s 4p5 3P2 1.2254 1.0238 1.0951 1.0564
7 3P1 1.2588 1.0543 1.1255 1.0879
8 3P0 1.2773 1.0723 1.1434 1.1076
9 4s2 4p3 4d 5D0 ... 1.2089 1.2840 1.2616
10 5D1 ... 1.2091 1.2842 1.2618
11 5D2 ... 1.2093 1.2843 1.2619
12 5D3 ... 1.2097 1.2846 1.2620
13 5D4 ... 1.2110 1.2857 1.2635
14 1P1 ... 1.2834 1.3521 1.2929
15 3D2 ... 1.3246 1.3992 1.3469
16 3D3 ... 1.3300 1.4047 1.3554
17 3D1 ... 1.3306 1.4078 1.3584
18 1S0 ... 1.4054 1.4801 1.4070
I.P. ... ... 2.5527 2.5358 2.5644 2.7158
Kr3+
index config. term small medium large NIST
1 4s2 4p3 4S3/2 0.0000 0.0000 0.0000 0.0000
2 2D3/2 0.1919 0.1895 0.1851 0.1553
3 2D5/2 0.2076 0.2073 0.1992 0.1704
4 2P1/2 0.2944 0.2780 0.2981 0.2830
5 2P3/2 0.3139 0.3001 0.3162 0.3044
6 4s 4p4 4P5/2 1.1236 1.0476 1.0560 1.0822
7 4P3/2 1.1559 1.0782 1.0862 1.1156
8 4P1/2 1.1718 1.0932 1.1010 1.1310
9 2D3/2 1.5334 1.3520 1.3390 1.3284
10 2D5/2 1.5363 1.3564 1.3438 1.3363
11 4s2 4p2 4d 2P3/2 ... 1.5231 1.5022 1.4894
12 4F3/2 ... 1.5965 1.5861 1.5740
13 4s 4p4 2S1/2 1.7359 1.6060 1.6041 1.5852
14 4s2 4p2 4d 4F5/2 ... 1.6075 1.5969 1.5866
15 4F7/2 ... 1.6242 1.6135 1.6059
16 4F9/2 ... 1.6459 1.6355 1.6300
17 2F5/2 ... 1.6912 1.6716 1.6332
18 4D1/2 ... 1.6677 1.6484 1.6465
19 4D7/2 ... 1.6746 1.6554 1.6472
20 4D3/2 ... 1.6705 1.6512 1.6494
21 4D5/2 ... 1.6668 1.6475 1.6646
22 2F7/2 ... 1.7262 1.7061 1.7001
23 4P5/2 ... 1.9196 1.8971 1.8355
24 4P1/2 ... 1.9416 1.9299 1.8657
I.P. ... ... 3.6801 3.6416 3.6958 3.8583
1 4s2 4p2 3P0 0.0000 0.0000 0.0000 0.0000
2 3P1 0.0315 0.0334 0.0336 0.0341
3 3P2 0.0664 0.0701 0.0702 0.0692
4 1D2 0.2012 0.2049 0.2033 0.1797
5 1S0 0.3428 0.3808 0.3691 0.3573
6 4s 4p3 3D1 1.1403 1.2155 1.1855 1.1815
7 3D2 1.1403 1.2156 1.1859 1.1826
8 3D3 1.1487 1.2252 1.1955 1.1939
9 3P0 1.3188 1.3975 1.3685 1.3480
10 3P1 1.3208 1.3998 1.3706 1.3513
11 3P2 1.3225 1.4016 1.3715 1.3548
12 4s2 4p 4d 1D2 1.5108 1.5844 1.5110 1.4889
13 4s 4p3 3S1 1.8518 1.9392 1.7978 1.6864
14 4s2 4p 4d 3F2 1.7476 1.8119 1.7452 1.7340
15 3F3 1.7695 1.8353 1.7687 1.7583
16 4s 4p3 1P1 1.7866 1.8678 1.8739 1.7682
17 4s2 4p 4d 3P2 1.9900 2.0595 1.9859 1.9258
18 3P1 2.0101 2.0807 2.0060 1.9495
19 3P0 2.0287 2.1016 2.0278 1.9721
20 4s 4p3 1D2 2.0821 2.1628 2.0666 1.9763
21 4s2 4p 4d 3D1 2.0563 2.1292 2.0507 1.9934
22 3D3 2.0681 2.1409 2.0612 1.9992
23 3D2 2.0665 2.1400 2.0578 2.0032
24 1P1 2.3043 2.3824 2.2647 2.1663
25 1F3 2.2196 2.2912 2.2152 2.1955
I.P. ... ... 4.6132 4.6721 4.6669 4.7550
Kr5+
index config. term small medium large NIST
1 4s2 4p 2P1/2 0.0000 0.0000 0.0000 0.0000
2 2P3/2 0.0678 0.0730 0.0738 0.0739
3 4s 4p2 4P1/2 0.9424 0.9711 0.9831 0.9827
4 4P3/2 0.9692 1.0003 1.0126 1.0133
5 4P5/2 1.0056 1.0387 1.0515 1.0523
6 2D3/2 1.3229 1.3213 1.3276 1.2910
7 2D5/2 1.3279 1.3283 1.3348 1.3006
8 2S1/2 1.6289 1.6268 1.6365 1.5499
9 2P1/2 1.7936 1.7402 1.7513 1.6434
10 2P3/2 1.8328 1.7761 1.7875 1.6751
11 4s2 4d 2D3/2 2.1468 2.1161 2.0720 2.0241
12 2D5/2 2.1535 2.1239 2.0797 2.0325
13 4p3 2D3/2 2.4829 2.5286 2.5213 2.5152
14 2D5/2 2.4947 2.5416 2.5353 2.5339
15 4S3/2 2.5397 2.5959 2.5756 2.5405
16 2P1/2 2.7983 2.8514 2.8225 2.7675
17 2P3/2 2.8045 2.8584 2.8320 2.7829
18 4s 4p 4d 4P5/2 2.9948 3.0422 3.0359 3.0250
19 4D3/2 3.0498 3.1014 3.0939 3.0357
20 4D1/2 3.0185 3.0676 3.0597 3.0431
21 4P1/2 3.0422 3.0926 3.0865 3.0804
22 4D7/2 3.0560 3.1098 3.0999 3.0812
23 4P3/2 3.0073 3.0555 3.0488 3.0834
24 4D5/2 3.0549 3.1077 3.0990 3.0842
I.P. ... ... 5.6991 5.7388 5.7207 5.7692
1 4s2 1S0 0.0000 0.0000 0.0000 0.0000
2 4s 4p 3P0 1.0414 1.0309 1.0589 1.0697
3 3P1 1.0640 1.0532 1.0812 1.0944
4 3P2 1.1155 1.1046 1.1326 1.1532
5 1P1 1.6648 1.5866 1.6082 1.5568
6 4p2 3P0 2.4935 2.4935 2.5192 2.5054
7 3P1 2.5271 2.5271 2.5538 2.5462
8 1D2 2.7151 2.5133 2.5428 2.5489
9 3P2 2.5677 2.5922 2.6196 2.6262
10 1S0 3.0307 3.0306 2.9919 2.9324
11 4s 4d 3D1 ... 3.1590 3.1913 3.1892
12 3D2 ... 3.1627 3.1951 3.1932
13 3D3 ... 3.1685 3.2010 3.1996
14 1D2 ... 3.5333 3.5344 3.4582
15 4p 4d 1D2 ... 4.3817 4.4200 4.4438
I.P.a ... ... ... ... ... 8.1586

Notes. 

(a)

Since we did not compute the electronic structure of Kr7+, it was not possible to calculate the ionization potential of Kr6+.

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