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Atomic Reference Data for Electronic Structure Calculations, Polonium

Polonium

Key to notation
84 Po [Xe] 4f14 5d10 6s2 6p4
EnergyLDALSDRLDAScRLDA
Etot =-20671.256539-20671.273855-22187.563959-22133.678779
Ekin =20664.75611020664.77750525967.14631425108.089737
Ecoul =8200.9701428201.1871988513.4249528475.713236
Eenuc =-49169.103742-49169.338082-56321.951182-55372.632927
Exc =-367.879049-367.900477-346.184043-344.848825
1s-3050.988417-3050.986187
-3050.985077
-3396.461191-3403.541382
2s-517.275843-517.273342
-517.272837
-613.108455-614.883273
2p-498.771920-498.769565
-498.768755
-589.624047
-500.624784
-525.295428
3s-124.783683-124.781300
-124.780622
-148.867460-149.324361
3p-115.898384-115.896049
-115.895271
-138.203148
-118.183514
-123.780039
3d-99.256068-99.253696
-99.252982
-100.732005
-96.479462
-98.470041
4s-28.422540-28.420459
-28.419244
-34.587486-34.701600
4p-24.481337-24.479291
-24.478008
-29.921276
-24.942214
-26.318458
4d-17.173307-17.171289
-17.169952
-17.347952
-16.413934
-16.842077
4f-7.206499-7.204524
-7.203109
-6.489033
-6.269504
-6.393611
5s-5.027447-5.026610
-5.023183
-6.270680-6.296310
5p-3.655382-3.654801
-3.650884
-4.619932
-3.623753
-3.895750
5d-1.386458-1.387693
-1.380139
-1.296859
-1.170132
-1.227885
6s-0.493528-0.508059
-0.472876
-0.625086-0.629214
6p-0.217889-0.232423
-0.197575
-0.279952
-0.189910
-0.213472
84 Po+ [Xe] 4f14 5d10 6s2 6p3
EnergyLDALSDRLDAScRLDA
Etot =-20670.907996-20670.954321-22187.211055-22133.332529
Ekin =20664.42985720664.48744025966.79168825107.769598
Ecoul =8175.1215608175.5784908486.9842488449.357913
Eenuc =-49142.840153-49143.345608-56295.064926-55345.871965
Exc =-367.619259-367.674642-345.922066-344.588076
1s-3051.301411-3051.296377
-3051.294463
-3396.781593-3403.860403
2s-517.587889-517.582402
-517.581533
-613.427554-615.201227
2p-499.084104-499.078867
-499.077470
-589.943400
-500.943959
-525.613500
3s-125.095415-125.090167
-125.089000
-149.186192-149.641997
3p-116.210147-116.204981
-116.203640
-138.521926
-118.502248
-124.097689
3d-99.567832-99.562596
-99.561365
-101.050714
-96.798160
-98.787653
4s-28.733975-28.729288
-28.727193
-34.905970-35.019002
4p-24.792770-24.788142
-24.785932
-30.239763
-25.260656
-26.635833
4d-17.484720-17.480141
-17.477837
-17.666367
-16.732332
-17.159405
4f-7.517879-7.513377
-7.510940
-6.807393
-6.587855
-6.710892
5s-5.337699-5.335318
-5.329403
-6.588281-6.612854
5p-3.965426-3.963512
-3.956726
-4.937424
-3.941008
-4.212037
5d-1.695216-1.696428
-1.683298
-1.612695
-1.485582
-1.542578
6s-0.778476-0.801588
-0.740190
-0.923044-0.926999
6p-0.484801-0.508375
-0.445886
-0.561694
-0.457420
-0.485472

 

Created October 15, 2015, Updated April 21, 2017