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Atomic Reference Data for Electronic Structure Calculations, Thorium

Thorium

Key to notation
90 Th [Rn] 6d2 7s2
EnergyLDALSDRLDAScRLDA
Etot =-24353.832231-24353.847359-26460.742639-26373.785954
Ekin =24346.84565624346.86436131945.51023830647.359799
Ecoul =9483.6549399483.8436189912.3888949857.992062
Eenuc =-57774.567583-57774.771297-67935.760645-66497.743484
Exc =-409.765243-409.784042-382.881127-381.394331
1s-3524.439052-3524.436771
-3524.436766
-4004.437598-4014.403780
2s-608.350958-608.349337
-608.348019
-742.469605-745.034031
2p-588.218112-588.216358
-588.215300
-715.595823
-591.308934
-624.369811
3s-152.079741-152.077856
-152.077123
-186.178909-186.868857
3p-142.255810-142.253905
-142.253208
-173.967242
-145.462318
-153.141214
3d-123.846396-123.844606
-123.843668
-125.990043
-120.105576
-122.878733
4s-37.814094-37.812426
-37.811321
-46.778795-46.966396
4p-33.325252-33.323615
-33.322449
-41.312728
-33.951214
-35.922957
4d-24.955184-24.953631
-24.952296
-25.191799
-23.822785
-24.463333
4f-13.397389-13.395851
-13.394484
-12.276395
-11.925752
-12.138754
5s-8.287057-8.286621
-8.283231
-10.317430-10.367446
5p-6.582810-6.582381
-6.578995
-8.230184
-6.530674
-6.985658
5d-3.625729-3.625553
-3.621703
-3.478102
-3.226924
-3.346091
6s-1.333769-1.342377
-1.320802
-1.679820-1.689671
6p-0.846921-0.857746
-0.831587
-1.075929
-0.787122
-0.861626
6d-0.172896-0.185998
-0.155597
-0.130465
-0.111179
-0.118704
7s-0.135872-0.143059
-0.126785
-0.167099-0.167110
90 Th+ [Rn] 6d2 7s1
EnergyLDALSDRLDAScRLDA
Etot =-24353.613380-24353.644823-26460.483159-26373.526369
Ekin =24346.64138424346.68200231945.14733930647.054307
Ecoul =9465.1427769465.4604529892.4070389837.967617
Eenuc =-57755.780448-57756.133470-67915.322408-66477.320035
Exc =-409.617093-409.653807-382.715128-381.228257
1s-3524.646974-3524.643264
-3524.643015
-4004.662845-4014.629168
2s-608.558437-608.555476
-608.553944
-742.693665-745.258501
2p-588.425608-588.422498
-588.421243
-715.819960
-591.532950
-624.594267
3s-152.287294-152.284038
-152.283112
-186.402977-187.093396
3p-142.463362-142.460085
-142.459198
-174.191305
-145.686378
-153.365747
3d-124.053913-124.050762
-124.049631
-126.214034
-120.329574
-123.103205
4s-38.021620-38.018631
-38.017217
-47.002853-47.190942
4p-33.532776-33.529822
-33.528339
-41.536783
-34.175253
-36.147490
4d-25.162699-25.159838
-25.158173
-25.415820
-24.046801
-24.687841
4f-13.604909-13.602062
-13.600367
-12.500416
-12.149770
-12.363265
5s-8.494260-8.492769
-8.488587
-10.541182-10.591693
5p-6.789967-6.788517
-6.784278
-8.453897
-6.754284
-7.209796
5d-3.832740-3.831667
-3.826743
-3.701514
-3.450285
-3.569972
6s-1.539654-1.548343
-1.523509
-1.902170-1.912536
6p-1.052152-1.063453
-1.032818
-1.297813
-1.008027
-1.083394
6d-0.369420-0.385831
-0.342633
-0.337967
-0.316105
-0.325212
7s-0.304886-0.319296
-0.279231
-0.355405-0.355794

 

Created October 15, 2015, Updated April 24, 2017