RETURN

(3d 7 4s 2 ) 4 F       Z=26       Fe -

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 25.518400 -0.957060 -0.308300 -0.115290 -0.015880
2 1s 39.063200 -0.027640 0.001180 0.001430 0.000320
3 2s 21.599700 -0.019090 -0.173930 -0.067450 -0.008780
4 2s 11.152000 -0.006460 1.003750 0.397650 0.053360
5 3s 9.620880 0.006370 0.194800 0.330020 0.053140
6 3s 7.079090 -0.004980 -0.020760 -0.363200 -0.059280
7 3s 4.730580 0.002450 0.015390 -0.733730 -0.118830
8 4s 3.972970 -0.000790 -0.003980 -0.221070 -0.017680
9 4s 1.932770 0.000120 0.000650 -0.009330 0.289480
10 4s 0.999250 -0.000050 -0.000250 0.002530 0.566780
11 4s 0.485550 0.000010 0.000080 -0.000760 0.373640
ORB.ENERGY,a.u. -260.997590 -31.538230 -3.782430 -0.018550
NORM 1.000004 0.999994 1.000010 0.999998
< R > 0.059111 0.268456 0.824471 5.082186
< R2 > 0.004685 0.084983 0.784523 33.326377
< 1/R > 25.521558 5.498729 1.699509 0.269226
< 1/R**2 > 1310.486688 123.700785 17.481699 0.388356
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 10.126000 -0.862000 -0.346830
2 2p 17.122200 -0.138580 -0.039120
3 3p 6.157060 -0.053250 -0.253590
4 3p 5.537890 0.023520 0.813530
5 3p 3.454690 0.002060 0.451760
6 3p 2.584800 -0.001650 0.107540
ORB.ENERGY,a.u. -27.020440 -2.370250
NORM 0.999991 0.999986
< R > 0.236117 0.874094
< R2 > 0.068370 0.902137
< 1/R > 5.422407 1.563999
< 1/R**2 > 40.270039 5.355340
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 2.631880 0.449590
2 3d 11.533000 0.027140
3 3d 6.126110 0.235120
4 3d 4.213330 0.242100
5 3d 1.341130 0.245840
ORB.ENERGY,a.u. -0.230270
NORM 1.000000
< R > 1.190587
< R2 > 1.923469
< 1/R > 1.160166
< 1/R**2 > 1.888465

Total Energy= -1262.99815665 a.u.

Kinetic Energy= 1262.35972678 a.u.

Potential Energy= -2525.35788343 a.u.

Virial Ratio = -2.00050574

***** TESTING *****

1.0 - <1s 1s> = -0.4143E-05

1.0 - <2s 2s> = 0.5788E-05

1.0 - <3s 3s> = -0.1022E-04

1.0 - <4s 4s> = 0.2090E-05

1.0 - <2p 2p> = 0.9206E-05

1.0 - <3p 3p> = 0.1361E-04

1.0 - <3d 3d> = 0.2296E-07

<1s 2s> = 0.1264E-04

<1s 3s> = -0.6951E-05

<2s 3s> = -0.4777E-05

<1s 4s> = -0.3957E-05

<2s 4s> = -0.2503E-05

<3s 4s> = 0.3805E-05

<2p 3p> = 0.2078E-04

RETURN