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Atomic Reference Data for Electronic Structure Calculations, Rubidium

Rubidium

Key to notation
37 Rb [Kr] 5s1
EnergyLDALSDRLDAScRLDA
Etot =-2936.337293-2936.342160-2974.774466-2974.521260
Ekin =2933.9404542933.9474903052.3474903039.307683
Ecoul =1239.1688641239.2584901250.5365811249.631696
Eenuc =-7013.689550-7013.783989-7183.686413-7169.595831
Exc =-95.757061-95.764150-93.972124-93.864809
1s-540.957115-540.954729
-540.954452
-549.409305-549.629435
2s-71.291202-71.288799
-71.288600
-73.465683-73.505381
2p-64.784678-64.782264
-64.782081
-66.751268
-64.534414
-65.286447
3s-10.513861-10.511550
-10.511207
-10.882833-10.888030
3p-8.165416-8.163113
-8.162755
-8.463932
-8.129911
-8.241177
3d-3.915508-3.913223
-3.912834
-3.864288
-3.807347
-3.832301
4s-1.135051-1.133408
-1.132002
-1.172328-1.172783
4p-0.592170-0.591140
-0.588538
-0.611506
-0.578647
-0.589351
5s-0.085375-0.092124
-0.072900
-0.086702-0.086705
37 Rb+ [Ar] 3d10 4s2 4p6
EnergyLDALSDRLDAScRLDA
Etot =-2936.183045-2936.183045-2974.617593-2974.364385
Ekin =2933.7970022933.7970023052.1960183039.158922
Ecoul =1231.4581891231.4581891242.7207591241.814968
Eenuc =-7005.789105-7005.789105-7175.672031-7161.583239
Exc =-95.649131-95.649131-93.862339-93.755036
1s-541.169308-541.169308
-541.169308
-549.624471-549.844591
2s-71.503311-71.503311
-71.503311
-73.680680-73.720399
2p-64.996761-64.996761
-64.996761
-66.966227
-64.749374
-65.501427
3s-10.725842-10.725842
-10.725842
-11.097702-11.102926
3p-8.377382-8.377382
-8.377382
-8.678784
-8.344754
-8.456051
3d-4.127456-4.127456
-4.127456
-4.079110
-4.022166
-4.047150
4s-1.345625-1.345625
-1.345625
-1.385852-1.386337
4p-0.800826-0.800826
-0.800826
-0.823190
-0.789967
-0.800825

 

Created October 15, 2015, Updated April 19, 2017