RETURN

(4p 1 ) 2 P       Z=32       Ge +

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 29.963800 0.759130 0.300620 -0.113980 -0.031720
2 1s 36.839000 0.239930 0.027340 -0.011930 -0.002550
3 2s 27.034000 0.004270 0.159950 -0.069530 -0.018280
4 2s 13.786800 0.001000 -1.037810 0.437640 0.117860
5 3s 12.895700 0.000330 -0.129890 0.240700 0.078140
6 3s 7.905790 -0.000540 -0.022780 -0.495200 -0.165640
7 3s 5.276610 0.000260 0.003580 -0.728460 -0.230200
8 4s 3.025140 -0.000100 -0.001140 -0.014830 0.379690
9 4s 1.958360 0.000080 0.000780 0.005040 0.646330
10 4s 1.300000 -0.000030 -0.000280 -0.001460 0.090540
ORB.ENERGY,a.u. -405.583420 -52.487340 -7.527640 -0.844170
NORM 1.000012 1.000008 0.999997 1.000002
< R > 0.047838 0.213044 0.632139 2.122688
< R2 > 0.003066 0.053466 0.459879 5.155637
< 1/R > 31.507765 6.950760 2.233086 0.604560
< 1/R**2 > 1995.133925 197.180290 30.390762 2.420863
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 13.365700 0.861380 0.345000 0.078530
2 2p 22.139400 0.102860 0.035860 0.007450
3 3p 12.905700 0.029990 0.077440 0.017160
4 3p 8.132460 0.045670 -0.336490 -0.081190
5 3p 5.271500 -0.013520 -0.746900 -0.193950
6 4p 3.813190 0.004950 -0.085920 0.047040
7 4p 2.104720 -0.002110 0.004880 0.616950
8 4p 1.276570 0.001170 -0.002950 0.456630
9 4p 0.779810 -0.000400 0.000920 -0.025220
ORB.ENERGY,a.u. -46.572770 -5.496630 -0.564500
NORM 1.000012 0.999998 0.999999
< R > 0.185186 0.650991 2.593265
< R2 > 0.041950 0.497608 7.751384
< 1/R > 6.890346 2.103483 0.488719
< 1/R**2 > 64.750007 9.610720 0.626299
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 3.813410 0.442710
2 3d 2.357960 0.123950
3 3d 6.122040 0.341080
4 3d 8.869880 0.200800
5 3d 14.941200 0.026440
ORB.ENERGY,a.u. -1.970480
NORM 1.000015
< R > 0.720047
< R2 > 0.653957
< 1/R > 1.794781
< 1/R**2 > 4.282637

Total Energy= -2076.63348251 a.u.

Kinetic Energy= 2075.10866948 a.u.

Potential Energy= -4151.74215199 a.u.

Virial Ratio = -2.00073481

***** TESTING *****

1.0 - <1s 1s> = -0.1200E-04

1.0 - <2s 2s> = -0.8065E-05

1.0 - <3s 3s> = 0.2819E-05

1.0 - <4s 4s> = -0.1709E-05

1.0 - <2p 2p> = -0.1163E-04

1.0 - <3p 3p> = 0.1624E-05

1.0 - <4p 4p> = 0.5378E-06

1.0 - <3d 3d> = -0.1466E-04

<1s 2s> = -0.4013E-05

<1s 3s> = -0.8950E-05

<2s 3s> = 0.3560E-06

<1s 4s> = -0.7539E-05

<2s 4s> = 0.3345E-05

<3s 4s> = 0.6920E-05

<2p 3p> = -0.2086E-05

<2p 4p> = -0.1025E-04

<3p 4p> = 0.4686E-05

RETURN