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Atomic Reference Data for Electronic Structure Calculations, Promethium

Promethium

Key to notation
61 Pm [Xe] 4f5 6s2
EnergyLDALSDRLDAScRLDA
Etot =-9651.484134-9651.636319-10003.863756-9997.413383
Ekin =9647.1331379647.29819410783.61626610630.514309
Ecoul =3806.5165113807.7353783889.1280043880.708012
Eenuc =-22890.942295-22892.288824-24470.563306-24303.174656
Exc =-214.191488-214.381068-206.044719-205.461048
1s-1562.980284-1562.957718
-1562.957717
-1642.605146-1644.303545
2s-245.970548-245.947297
-245.944487
-267.311711-267.697674
2p-233.455114-233.431709
-233.430053
-253.430803
-233.064205
-239.447431
3s-53.429311-53.436081
-53.366937
-58.303761-58.387642
3p-47.921132-47.925312
-47.861671
-52.298933
-48.20162
-49.485002
3d-37.625433-37.621911
-37.574516
-37.683353
-36.790639
-37.207597
4s-10.422756-10.469433
-10.326580
-11.572384-11.588854
4p-8.320495-8.367273
-8.225010
-9.281403
-8.380878
-8.658468
4d-4.596822-4.643721
-4.503197
-4.593961
-4.433248
-4.504790
4f-0.200159-0.242988
-0.121765
-0.100204
-0.082819
-0.090438
5s-1.372265-1.399612
-1.329513
-1.534848-1.537165
5p-0.817702-0.839798
-0.784108
-0.919260
-0.798363
-0.834715
6s-0.127053-0.129575
-0.123824
-0.134772-0.134788
61 Pm+ [Xe] 4f5 6s1
EnergyLDALSDRLDAScRLDA
Etot =-9651.273635-9651.436376-10003.641213-9997.190870
Ekin =9646.9367239647.11532910783.37791810630.290532
Ecoul =3793.3521093794.6522573875.6583973867.227788
Eenuc =-22877.512905-22878.954437-24456.775297-24289.390719
Exc =-214.049562-214.249525-205.902232-205.318472
1s-1563.199510-1563.175654
-1563.175313
-1642.829847-1644.528283
2s-246.189114-246.164772
-246.161742
-267.535089-267.921201
2p-233.673776-233.649225
-233.647361
-253.654372
-233.287683
-239.671082
3s-53.647155-53.653213
-53.583703
-58.525715-58.609785
3p-48.139008-48.142458
-48.078463
-52.520954
-48.423585
-49.707171
3d-37.843393-37.839089
-37.791382
-37.905478
-37.012740
-37.429896
4s-10.640883-10.686691
-10.543117
-11.794861-11.811529
4p-8.538661-8.584552
-8.441530
-9.503971
-8.603590
-8.881333
4d-4.815071-4.861048
-4.719655
-4.816913
-4.656250
-4.727968
4f-0.418165-0.460147
-0.336794
-0.323452
-0.305987
-0.313831
5s-1.590630-1.616659
-1.544144
-1.760416-1.762908
5p-1.034939-1.056286
-0.996654
-1.144263
-1.022904
-1.059587
6s-0.297376-0.309079
-0.276629
-0.313969-0.314071

 

Created October 15, 2015, Updated April 24, 2017