RETURN

(4d 10 5s 2 ) 1 S       Z=48       Cd 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 49.236000 0.865810 0.032570 -0.012270 -0.003500 0.000060
2 1s 33.056200 0.156250 0.498760 -0.221080 -0.096340 0.024280
3 2s 23.463800 -0.108780 -0.026270 -0.620690 -0.276570 0.051650
4 2s 21.021700 0.092180 -1.165380 1.352400 0.596630 -0.126140
5 3s 14.738700 -0.010080 -0.057050 -0.033100 0.055110 -0.026250
6 3s 10.454500 0.004120 0.011720 -1.157540 -0.747680 0.200870
7 4s 6.084320 -0.001030 -0.002230 -0.028240 0.781900 -0.265280
8 4s 4.132850 0.000610 0.001360 0.006440 0.423950 -0.037450
9 5s 2.484310 -0.000210 -0.000460 -0.001680 0.004090 0.460400
10 5s 1.468420 0.000130 0.000290 0.000960 -0.000530 0.548460
11 5s 0.972500 -0.000060 -0.000130 -0.000400 0.000170 0.133330
ORB.ENERGY,a.u. -955.360860 -142.065790 -27.736690 -4.451490 -0.265000
NORM 0.999994 1.000014 0.999990 0.999994 1.000008
< R > 0.031703 0.137129 0.368772 0.913976 3.235544
< R2 > 0.001345 0.022100 0.155271 0.944789 12.147779
< 1/R > 47.477568 10.841601 3.894851 1.484998 0.390535
< 1/R**2 > 4523.753893 477.554862 92.914473 17.160002 1.071096
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 31.225100 -0.134050 0.029660 0.009510
2 2p 20.470300 -0.866940 0.477970 0.198090
3 3p 11.488600 -0.036420 -0.534380 -0.195080
4 3p 9.466990 0.019550 -0.580570 -0.398010
5 4p 6.024210 -0.001980 -0.033590 0.657120
6 4p 3.978080 0.001230 0.014880 0.448710
7 4p 3.173600 -0.000490 -0.006910 0.093550
ORB.ENERGY,a.u. -132.103520 -23.626120 -3.054320
NORM 0.999978 1.000004 1.000011
< R > 0.117329 0.360959 0.979970
< R2 > 0.016753 0.150975 1.098037
< 1/R > 10.813627 3.804696 1.369248
< 1/R**2 > 158.447307 30.645103 5.373834
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 16.769500 0.261580 -0.090520
2 3d 9.292930 0.785710 -0.262510
3 4d 5.528920 0.006830 0.485770
4 4d 3.197160 0.011350 0.542710
5 4d 1.859090 -0.005220 0.160150
ORB.ENERGY,a.u. -16.100290 -0.763570
NORM 0.999994 1.000006
< R > 0.334121 1.252732
< R2 > 0.132266 1.887861
< 1/R > 3.637328 1.062794
< 1/R**2 > 16.616116 2.098365

Total Energy= -5469.60922633 a.u.

Kinetic Energy= 5464.07616718 a.u.

Potential Energy= -10933.68539351 a.u.

Virial Ratio = -2.00101262

***** TESTING *****

1.0 - <1s 1s> = 0.6073E-05

1.0 - <2s 2s> = -0.1354E-04

1.0 - <3s 3s> = 0.9620E-05

1.0 - <4s 4s> = 0.6129E-05

1.0 - <5s 5s> = -0.7902E-05

1.0 - <2p 2p> = 0.2180E-04

1.0 - <3p 3p> = -0.3708E-05

1.0 - <4p 4p> = -0.1076E-04

1.0 - <3d 3d> = 0.5513E-05

1.0 - <4d 4d> = -0.5660E-05

<1s 2s> = -0.9958E-05

<1s 3s> = 0.9120E-06

<2s 3s> = 0.6759E-06

<1s 4s> = -0.6021E-05

<2s 4s> = -0.2768E-05

<3s 4s> = 0.8959E-05

<1s 5s> = -0.6306E-05

<2s 5s> = -0.7579E-05

<3s 5s> = -0.2652E-05

<4s 5s> = 0.1130E-04

<2p 3p> = -0.2788E-05

<2p 4p> = -0.1945E-05

<3p 4p> = 0.7459E-05

<3d 4d> = -0.3467E-08

RETURN