RETURN

(4d 1 5s 2 ) 2 D       Z=39       Y 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 5s - electron
1 1s 40.085300 0.852240 -0.029870 -0.009100 0.003050 0.000530
2 1s 27.582900 0.165310 -0.473390 -0.200770 0.074370 0.020210
3 2s 18.663400 -0.062210 0.213970 -0.326960 0.149010 0.036760
4 2s 16.132900 0.048990 0.970860 1.017560 -0.417010 -0.107700
5 3s 10.367900 -0.006960 0.033900 -0.278260 0.099060 0.021240
6 3s 7.509010 0.003570 -0.008110 -0.921420 0.475400 0.138110
7 4s 4.286200 -0.001000 0.001520 -0.023050 -0.653610 -0.229970
8 4s 2.933760 0.000650 -0.000980 0.007060 -0.495190 -0.097560
9 5s 1.801950 -0.000270 0.000370 -0.002300 -0.007400 0.457810
10 5s 1.124670 0.000210 -0.000280 0.001610 0.001480 0.542230
11 5s 0.801630 -0.000090 0.000130 -0.000710 -0.000480 0.130610
ORB.ENERGY,a.u. -616.751190 -85.810910 -14.758900 -2.168150 -0.195780
NORM 0.999999 1.000003 1.000005 1.000004 0.999993
< R > 0.039129 0.171620 0.482552 1.311770 4.301074
< R2 > 0.002050 0.034658 0.266589 1.946939 21.136879
< 1/R > 38.491908 8.647527 2.950244 1.009535 0.290744
< 1/R**2 > 2975.189128 304.464026 53.232240 7.573564 0.584005
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 25.724100 -0.130950 0.033410 0.009610
2 2p 16.227900 -0.871400 0.432510 0.149980
3 3p 8.762810 -0.032300 -0.683600 -0.268190
4 3p 6.203120 0.014590 -0.442680 -0.188820
5 4p 3.996930 -0.004320 -0.001600 0.586110
6 4p 2.600400 0.002410 -0.001050 0.522130
7 4p 1.639350 -0.000730 0.000300 0.039580
ORB.ENERGY,a.u. -78.164220 -11.854240 -1.300540
NORM 0.999984 0.999988 0.999996
< R > 0.147875 0.481768 1.471261
< R2 > 0.026680 0.270012 2.480564
< 1/R > 8.603176 2.843162 0.892385
< 1/R**2 > 100.596084 17.310190 2.248876
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 12.920700 0.238590 -0.051490
2 3d 7.043050 0.742820 -0.162460
3 4d 4.669420 0.116630 0.076890
4 4d 2.553920 -0.007820 0.553250
5 4d 1.298510 0.002170 0.532200
ORB.ENERGY,a.u. -6.598600 -0.249870
NORM 0.999994 0.999991
< R > 0.471395 2.417980
< R2 > 0.268497 7.095842
< 1/R > 2.626429 0.547116
< 1/R**2 > 8.809044 0.568077

Total Energy= -3334.31835817 a.u.

Kinetic Energy= 3331.52713164 a.u.

Potential Energy= -6665.84548981 a.u.

Virial Ratio = -2.00083782

***** TESTING *****

1.0 - <1s 1s> = 0.1303E-05

1.0 - <2s 2s> = -0.2996E-05

1.0 - <3s 3s> = -0.4903E-05

1.0 - <4s 4s> = -0.3686E-05

1.0 - <5s 5s> = 0.6678E-05

1.0 - <2p 2p> = 0.1570E-04

1.0 - <3p 3p> = 0.1162E-04

1.0 - <4p 4p> = 0.3696E-05

1.0 - <3d 3d> = 0.5573E-05

1.0 - <4d 4d> = 0.8654E-05

<1s 2s> = -0.1036E-04

<1s 3s> = 0.1169E-04

<2s 3s> = -0.3289E-05

<1s 4s> = -0.3184E-05

<2s 4s> = 0.6462E-05

<3s 4s> = -0.1233E-05

<1s 5s> = 0.1110E-04

<2s 5s> = 0.8696E-05

<3s 5s> = -0.1001E-05

<4s 5s> = 0.9252E-06

<2p 3p> = -0.6224E-05

<2p 4p> = 0.2389E-05

<3p 4p> = 0.8397E-05

<3d 4d> = 0.6145E-05

RETURN