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Atomic Reference Data for Electronic Structure Calculations, Strontium

Strontium

Key to notation
38 Sr [Kr] 5s2
EnergyLDALSDRLDAScRLDA
Etot =-3129.453161-3129.453161-3172.705798-3172.404762
Ekin =3126.9907063126.9907063260.4146613245.575881
Ecoul =1308.9543721308.9543721321.7991841320.779520
Eenuc =-7465.641817-7465.641817-7657.093368-7641.052032
Exc =-99.756422-99.756422-97.826276-97.708130
1s-572.870169-572.870169
-572.870169
-582.396573-582.641621
2s-76.491823-76.491823
-76.491823
-78.942254-78.987134
2p-69.745941-69.745941
-69.745941
-71.966857
-69.472262
-70.316524
3s-11.771585-11.771585
-11.771585
-12.191073-12.197205
3p-9.301863-9.301863
-9.301863
-9.643296
-9.259810
-9.387429
3d-4.813498-4.813498
-4.813498
-4.752585
-4.685370
-4.715057
4s-1.455317-1.455317
-1.455317
-1.500565-1.501174
4p-0.844489-0.844489
-0.844489
-0.869355
-0.826121
-0.840231
5s-0.131793-0.131793
-0.131793
-0.133639-0.133654
38 Sr+ [Kr] 5s1
EnergyLDALSDRLDAScRLDA
Etot =-3129.233889-3129.240801-3172.483393-3172.182346
Ekin =3126.7860323126.7957083260.2004003245.364798
Ecoul =1300.2051541300.2628361312.9345321311.913856
Eenuc =-7456.620529-7456.686091-7647.945878-7631.906689
Exc =-99.604546-99.613254-97.672447-97.554311
1s-573.106170-573.104778
-573.104159
-582.635789-582.880823
2s-76.727435-76.725996
-76.725551
-79.180976-79.225880
2p-69.981571-69.980116
-69.979692
-72.205589
-69.710987
-70.555274
3s-12.006751-12.005505
-12.004754
-12.429346-12.435508
3p-9.537015-9.535785
-9.535004
-9.881554
-9.498046
-9.625704
3d-5.048626-5.047421
-5.046593
-4.990795
-4.923573
-4.953294
4s-1.687471-1.687489
-1.684594
-1.735879-1.736522
4p-1.075057-1.075807
-1.071397
-1.103115
-1.059565
-1.073816
5s-0.310528-0.321055
-0.293458
-0.315042-0.315081

 

Created October 15, 2015, Updated April 19, 2017