RETURN

(4p 2 ) 3 P       Z=32       Ge 0

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 30.021000 0.758150 0.301530 0.113370 -0.030220
2 1s 36.805800 0.239360 0.026060 0.012150 -0.002260
3 2s 27.009100 0.006270 0.160870 0.070530 -0.017410
4 2s 13.799700 0.000580 -1.036660 -0.438210 0.111650
5 3s 12.883700 0.000590 -0.132090 -0.240380 0.074810
6 3s 7.898590 -0.000620 -0.022140 0.496260 -0.160000
7 3s 5.271810 0.000280 0.003230 0.727860 -0.213250
8 4s 2.875380 -0.000100 -0.000970 0.014670 0.461310
9 4s 1.795970 0.000090 0.000810 -0.006650 0.531150
10 4s 1.297240 -0.000040 -0.000360 0.002700 0.134010
ORB.ENERGY,a.u. -405.244030 -52.150190 -7.190900 -0.553310
NORM 0.999977 0.999992 1.000009 1.000006
< R > 0.047836 0.213045 0.632231 2.224947
< R2 > 0.003066 0.053468 0.460035 5.721015
< 1/R > 31.506746 6.950425 2.232837 0.578965
< 1/R**2 > 1995.065222 197.162297 30.385165 2.191659
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 13.353700 0.861340 0.345900 0.069040
2 2p 22.098800 0.103850 0.035970 0.006840
3 3p 12.893700 0.029270 0.075890 0.016180
4 3p 8.125070 0.045170 -0.336040 -0.074670
5 3p 5.266700 -0.013270 -0.749580 -0.167210
6 4p 3.743740 0.005070 -0.084900 0.033950
7 4p 2.164830 -0.002400 0.007620 0.484320
8 4p 1.275370 0.001470 -0.004780 0.532140
9 4p 0.880290 -0.000630 0.001900 0.071950
ORB.ENERGY,a.u. -46.236020 -5.161480 -0.287290
NORM 0.999993 1.000002 0.999991
< R > 0.185181 0.650887 2.866145
< R2 > 0.041948 0.497454 9.643905
< 1/R > 6.890247 2.103823 0.445522
< 1/R**2 > 64.748783 9.613274 0.511504
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 3.829930 0.440170
2 3d 2.347190 0.129380
3 3d 6.116510 0.338400
4 3d 8.861740 0.201720
5 3d 14.927300 0.026530
ORB.ENERGY,a.u. -1.634750
NORM 1.000011
< R > 0.721231
< R2 > 0.657015
< 1/R > 1.793333
< 1/R**2 > 4.277628

Total Energy= -2076.86984288 a.u.

Kinetic Energy= 2075.34368239 a.u.

Potential Energy= -4152.21352527 a.u.

Virial Ratio = -2.00073538

***** TESTING *****

1.0 - <1s 1s> = 0.2313E-04

1.0 - <2s 2s> = 0.7904E-05

1.0 - <3s 3s> = -0.9439E-05

1.0 - <4s 4s> = -0.6386E-05

1.0 - <2p 2p> = 0.6542E-05

1.0 - <3p 3p> = -0.2043E-05

1.0 - <4p 4p> = 0.9117E-05

1.0 - <3d 3d> = -0.1053E-04

<1s 2s> = 0.9851E-07

<1s 3s> = 0.7917E-05

<2s 3s> = -0.2459E-05

<1s 4s> = 0.1002E-04

<2s 4s> = 0.5302E-05

<3s 4s> = 0.4029E-05

<2p 3p> = 0.6497E-05

<2p 4p> = -0.2979E-05

<3p 4p> = 0.4365E-05

RETURN