Properties | More Info | Isotopes | Spectra
Compounds | Reactions | Production
Atomic: M.A.C. | Reference
Diagrams: Shell | Atomic Radius | Electron || Images
Atomic Reference Data for Electronic Structure Calculations
Gallium; Ga  [Ar] 3d10 4s2 4p1
LDA LSD RLDA ScRLDA
Etot -1921.846456 -1921.851924 -1939.453568 -1939.373561
Ekin 1919.894783 1919.901853 1973.731946 1968.130697
Ecoul 833.754978 833.827780 838.823760 838.406098
Eenuc -4603.576824 -4603.654197 -4681.147880 -4675.106069
Exc -71.919393 -71.927360 -70.861393 -70.804286
1s -370.170639 -370.168538 -373.967124 -374.076649
-370.167766
2s -45.200869 -45.198492 -46.182210 -46.200012
-45.198361
2p -40.093339 -40.091119 -40.966245 -40.303964
-40.090664 -39.956917
3s -5.241645 -5.239570 -5.403079 -5.404759
-5.238913
3p -3.584666 -3.582704 -3.710005 -3.621332
-3.581826 -3.576816
3d -0.736204 -0.735030 -0.724702 -0.714634
-0.732588 -0.707694
4s -0.328019 -0.336369 -0.336354 -0.336407
-0.314666
4p -0.101634 -0.110200 -0.103490 -0.100475
-0.088291 -0.099023
Gallium; Ga+  [Ar] 3d10 4s2
LDA LSD RLDA ScRLDA
Etot -1921.629140 -1921.629140 -1939.237290 -1939.157347
Ekin 1919.695296 1919.695296 1973.535556 1967.933458
Ecoul 824.445451 824.445451 829.494635 829.077072
Eenuc -4594.040819 -4594.040819 -4671.596090 -4665.553576
Exc -71.729068 -71.729068 -70.671391 -70.614302
1s -370.479900 -370.479900 -374.276929 -374.386453
-370.479900
2s -45.507206 -45.507206 -46.489075 -46.506871
-45.507206
2p -40.400085 -40.400085 -41.273560 -40.611241
-40.400085 -40.264186
3s -5.548636 -5.548636 -5.710621 -5.712300
-5.548636
3p -3.891719 -3.891719 -4.017625 -3.928972
-3.891719 -3.884469
3d -1.042431 -1.042431 -1.031543 -1.021454
-1.042431 -1.014502
4s -0.601070 -0.601070 -0.611228 -0.611291
-0.601070