RETURN

(5p 2 ) 3 P       Z=49       In -

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 50.477400 0.843270 0.027700 -0.011420 -0.000110 -0.000920
2 1s 33.876400 0.186760 0.505160 -0.222630 0.104300 0.028490
3 2s 25.561800 -0.130600 0.057850 -0.393560 0.091840 0.007940
4 2s 22.186500 0.111540 -1.195080 1.053620 -0.360720 -0.073880
5 3s 18.736700 -0.015770 -0.105000 0.101660 -0.126950 -0.043080
6 3s 10.916800 0.002250 -0.002700 -1.202810 0.752960 0.211410
7 4s 6.240230 -0.000920 0.000980 -0.047070 -0.759460 -0.274240
8 4s 4.398320 0.000640 -0.000560 0.018110 -0.430100 -0.066620
9 5s 2.788060 -0.000230 0.000210 -0.005170 -0.009810 0.424730
10 5s 1.703590 0.000120 -0.000110 0.002550 0.002260 0.562750
11 5s 1.003910 -0.000040 0.000040 -0.000830 -0.000730 0.182930
ORB.ENERGY,a.u. -997.620560 -149.216760 -29.441700 -4.789360 -0.195990
NORM 1.000006 1.000004 0.999994 1.000006 1.000008
< R > 0.031048 0.134127 0.359432 0.881354 2.984146
< R2 > 0.001290 0.021140 0.147498 0.877698 10.422707
< 1/R > 48.476740 11.085929 3.999207 1.543224 0.428152
< 1/R**2 > 4716.004107 499.155624 97.946663 18.583043 1.349152
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 31.884000 0.132810 0.028850 0.009200 -0.001570
2 2p 20.960100 0.867670 0.481570 0.203740 -0.032160
3 3p 11.847100 0.038140 -0.466570 -0.158230 0.018770
4 3p 9.915410 -0.020840 -0.647210 -0.447580 0.083140
5 4p 6.239690 0.001520 -0.033190 0.662370 -0.139010
6 4p 4.053790 -0.000550 0.007210 0.528610 -0.059040
7 5p 2.294570 0.000110 -0.001810 0.011390 0.310340
8 5p 1.265790 -0.000050 0.000830 -0.000680 0.558500
9 5p 0.648170 0.000020 -0.000270 0.000220 0.371320
ORB.ENERGY,a.u. -138.992470 -25.191640 -3.320550 -0.020930
NORM 0.999994 1.000002 0.999999 1.000019
< R > 0.114692 0.351333 0.939751 4.790173
< R2 > 0.016005 0.143005 1.008469 28.618297
< 1/R > 11.059945 3.909767 1.429852 0.275417
< 1/R**2 > 165.699905 32.330617 5.861096 0.213109
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 17.234400 0.240690 -0.087400
2 3d 9.881660 0.783270 -0.279310
3 4d 5.922740 0.042330 0.444260
4 4d 3.527460 -0.007180 0.581800
5 4d 2.068620 0.001610 0.146110
ORB.ENERGY,a.u. -17.407010 -0.876090
NORM 0.999988 0.999989
< R > 0.323315 1.157224
< R2 > 0.123795 1.592410
< 1/R > 3.751687 1.144393
< 1/R**2 > 17.617053 2.414042

Total Energy= -5744.94449860 a.u.

Kinetic Energy= 5739.92308533 a.u.

Potential Energy= -11484.86758393 a.u.

Virial Ratio = -2.00087482

***** TESTING *****

1.0 - <1s 1s> = -0.5829E-05

1.0 - <2s 2s> = -0.3852E-05

1.0 - <3s 3s> = 0.5849E-05

1.0 - <4s 4s> = -0.5608E-05

1.0 - <5s 5s> = -0.7944E-05

1.0 - <2p 2p> = 0.5622E-05

1.0 - <3p 3p> = -0.2455E-05

1.0 - <4p 4p> = 0.1486E-05

1.0 - <5p 5p> = -0.1890E-04

1.0 - <3d 3d> = 0.1236E-04

1.0 - <4d 4d> = 0.1134E-04

<1s 2s> = -0.6033E-05

<1s 3s> = -0.7921E-05

<2s 3s> = -0.2509E-05

<1s 4s> = -0.5354E-07

<2s 4s> = 0.1202E-06

<3s 4s> = -0.2547E-05

<1s 5s> = -0.8597E-05

<2s 5s> = 0.6924E-05

<3s 5s> = 0.6429E-05

<4s 5s> = -0.1556E-05

<2p 3p> = 0.3860E-05

<2p 4p> = 0.4613E-05

<3p 4p> = -0.6427E-05

<2p 5p> = -0.3812E-05

<3p 5p> = 0.2039E-05

<4p 5p> = 0.6886E-05

<3d 4d> = -0.7275E-05

RETURN