RETURN

(3d 10 4s 1 ) 2 S       Z=30       Zn +

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 29.371800 -0.959310 -0.321110 -0.120090 -0.025980
2 1s 43.791800 -0.030800 0.004220 0.001000 -0.000740
3 2s 24.308000 -0.012410 -0.197180 -0.085390 -0.023400
4 2s 13.414100 -0.005920 0.998350 0.420150 0.105160
5 3s 11.618300 0.004480 0.222670 0.270000 0.052250
6 3s 6.948550 -0.006850 -0.022700 -0.694520 -0.044810
7 3s 5.701870 0.006470 0.028220 -0.195610 -0.257480
8 4s 5.040980 -0.001540 -0.006300 -0.372370 0.023670
9 4s 2.152310 0.000170 0.000780 -0.009910 0.609220
10 4s 1.328550 -0.000130 -0.000630 0.005250 0.485210
11 4s 0.933660 0.000060 0.000280 -0.002160 -0.029610
ORB.ENERGY,a.u. -353.646510 -44.698920 -5.976540 -0.611570
NORM 0.999994 0.999995 0.999991 1.000005
< R > 0.051084 0.228778 0.691131 2.567250
< R2 > 0.003497 0.061675 0.551163 7.557442
< 1/R > 29.511907 6.466882 2.038312 0.493207
< 1/R**2 > 1751.137496 170.794016 25.282814 1.501023
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 12.352900 0.859190 -0.345070
2 2p 20.479100 0.109990 -0.034260
3 3p 10.223200 0.047100 -0.097710
4 3p 6.982370 0.015680 0.556400
5 3p 4.176400 -0.001990 0.624300
6 3p 1.881250 0.000560 0.016250
ORB.ENERGY,a.u. -39.263470 -4.181150
NORM 0.999991 0.999989
< R > 0.199510 0.719666
< R2 > 0.048727 0.610686
< 1/R > 6.401699 1.904172
< 1/R**2 > 55.959546 7.911724
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 4.997260 0.375470
2 3d 13.692600 0.027960
3 3d 7.751060 0.236440
4 3d 2.961500 0.396960
5 3d 1.792160 0.129630
ORB.ENERGY,a.u. -1.124680
NORM 1.000009
< R > 0.868293
< R2 > 0.982614
< 1/R > 1.535393
< 1/R**2 > 3.216088

Total Energy= -1778.83804016 a.u.

Kinetic Energy= 1777.54508118 a.u.

Potential Energy= -3556.38312134 a.u.

Virial Ratio = -2.00072738

***** TESTING *****

1.0 - <1s 1s> = 0.6054E-05

1.0 - <2s 2s> = 0.5004E-05

1.0 - <3s 3s> = 0.8733E-05

1.0 - <4s 4s> = -0.5434E-05

1.0 - <2p 2p> = 0.8857E-05

1.0 - <3p 3p> = 0.1134E-04

1.0 - <3d 3d> = -0.8839E-05

<1s 2s> = -0.1311E-05

<1s 3s> = -0.8855E-05

<2s 3s> = 0.4716E-05

<1s 4s> = 0.2675E-05

<2s 4s> = -0.1266E-06

<3s 4s> = 0.5820E-05

<2p 3p> = -0.1075E-04

RETURN