RETURN

(3d 6 4s 2 ) 5 D       Z=27       Co +

F( r ) = Σ j   C j   S nl ( α j ,r) Y l,m ( r )

Table 1.

ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:

Clementi E., Roetti C. // Atomic data and Nuclear data Tables v.14, 177-478 (1974)

j S nl j (α j ,r) C j
nl j α j 1s - electron 2s - electron 3s - electron 4s - electron
1 1s 42.078700 -0.024890 -0.000070 0.000150 -0.000660
2 1s 26.353900 -0.968370 -0.310270 -0.116980 -0.029710
3 2s 22.385600 -0.005490 -0.178690 -0.073660 -0.022760
4 2s 11.932900 -0.013090 0.958790 0.393600 0.112200
5 3s 10.402700 0.011380 0.247680 0.283120 0.065730
6 3s 6.392670 -0.018170 -0.043970 -0.481640 -0.008510
7 3s 5.299500 0.016320 0.047010 -0.412040 -0.322030
8 4s 4.554320 -0.003440 -0.009540 -0.363060 -0.006340
9 4s 2.039320 0.000450 0.001380 -0.008330 0.680760
10 4s 1.290450 -0.000310 -0.000950 0.003980 0.407260
11 4s 0.831590 0.000110 0.000340 -0.001250 -0.018290
ORB.ENERGY,a.u. -283.664140 -35.495040 -5.112900 -0.613370
NORM 0.999992 0.999987 1.000001 0.999996
< R > 0.056878 0.257280 0.775736 2.620427
< R2 > 0.004337 0.078035 0.692296 7.833869
< 1/R > 26.518009 5.740841 1.808608 0.486635
< 1/R**2 > 1414.681715 134.775629 19.827803 1.532412
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 19.717500 0.079820 -0.022950
2 2p 11.147500 0.878640 -0.350350
3 3p 7.961140 0.092270 -0.151120
4 3p 6.120590 -0.021280 0.589370
5 3p 3.863800 0.004080 0.580900
6 3p 2.679250 -0.000550 0.068440
ORB.ENERGY,a.u. -30.741930 -3.575760
NORM 1.000003 0.999992
< R > 0.225753 0.813103
< R2 > 0.062457 0.776260
< 1/R > 5.666965 1.678138
< 1/R**2 > 43.954302 6.137679
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 12.435600 0.024080
2 3d 6.902770 0.228660
3 3d 4.289890 0.424110
4 3d 2.681420 0.358900
5 3d 1.833000 0.101050
ORB.ENERGY,a.u. -1.291790
NORM 1.000004
< R > 0.938120
< R2 > 1.110147
< 1/R > 1.381103
< 1/R**2 > 2.549636

Total Energy= -1381.65606775 a.u.

Kinetic Energy= 1380.98376993 a.u.

Potential Energy= -2762.63983767 a.u.

Virial Ratio = -2.00048683

***** TESTING *****

1.0 - <1s 1s> = 0.7868E-05

1.0 - <2s 2s> = 0.1261E-04

1.0 - <3s 3s> = -0.9439E-06

1.0 - <4s 4s> = 0.3987E-05

1.0 - <2p 2p> = -0.2707E-05

1.0 - <3p 3p> = 0.7630E-05

1.0 - <3d 3d> = -0.4091E-05

<1s 2s> = 0.2006E-05

<1s 3s> = 0.3502E-05

<2s 3s> = 0.3636E-05

<1s 4s> = 0.9321E-05

<2s 4s> = -0.8567E-05

<3s 4s> = 0.3062E-05

<2p 3p> = 0.4951E-05

RETURN