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
Arsenic; As  [Ar] 3d10 4s2 4p3
LDA LSD RLDA ScRLDA
Etot -2232.534978 -2232.587154 -2255.727328 -2255.607224
Ekin 2230.434545 2230.498886 2301.515332 2293.982566
Ecoul 960.716547 961.107904 967.480227 966.934286
Eenuc -5344.042750 -5344.483402 -5446.352337 -5438.224764
Exc -79.643321 -79.710543 -78.370550 -78.299312
1s -423.336658 -423.325636 -428.380950 -428.520694
-423.320985
2s -53.093086 -53.081392 -54.393306 -54.416838
-53.078839
2p -47.527869 -47.516835 -48.691835 -47.814343
-47.512845 -47.357671
3s -6.730755 -6.721389 -6.944655 -6.947157
-6.715386
3p -4.851725 -4.842850 -5.020028 -4.897332
-4.835858 -4.835819
3d -1.542767 -1.535750 -1.520434 -1.504886
-1.524956 -1.493623
4s -0.523670 -0.547213 -0.539069 -0.539201
-0.472809
4p -0.197497 -0.220331 -0.203336 -0.196356
-0.150320 -0.192988
Arsenic; As+  [Ar] 3d10 4s2 4p2
LDA LSD RLDA ScRLDA
Etot -2232.191477 -2232.220332 -2255.384680 -2255.264694
Ekin 2230.113594 2230.149154 2301.196844 2293.663617
Ecoul 949.156013 949.311225 955.896639 955.350526
Eenuc -5332.082748 -5332.267119 -5434.372405 -5426.244312
Exc -79.378336 -79.413591 -78.105758 -78.034525
1s -423.700484 -423.696818 -428.745408 -428.885147
-423.693060
2s -53.453825 -53.449498 -54.754681 -54.778213
-53.447425
2p -47.889055 -47.885279 -49.053697 -48.176163
-47.882046 -47.719476
3s -7.090462 -7.087911 -7.305043 -7.307551
-7.083040
3p -5.211371 -5.209220 -5.380372 -5.257662
-5.203543 -5.196132
3d -1.901607 -1.900935 -1.879930 -1.864368
-1.892207 -1.853082
4s -0.848903 -0.872030 -0.866163 -0.866326
-0.812507
4p -0.498152 -0.520825 -0.506070 -0.497571
-0.462501 -0.493406