RETURN

(5p 6 ) 1 S       Z=53       I -

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 54.538400 0.847430 0.024700 0.011610 -0.000750 -0.001420
2 1s 37.211400 0.178830 0.502550 0.222930 -0.108330 0.038720
3 2s 27.729600 -0.107740 0.217640 0.530550 -0.197620 0.041710
4 2s 24.214700 0.087820 -1.377120 -1.222520 0.508450 -0.140630
5 3s 18.173700 -0.011700 -0.080870 -0.124280 0.166180 -0.077440
6 3s 12.177400 0.003930 0.008880 1.251720 -0.876470 0.328970
7 4s 7.344690 -0.001510 -0.002360 0.048690 0.610370 -0.315900
8 4s 5.537940 0.000970 0.001580 -0.015400 0.597500 -0.162370
9 5s 3.282710 -0.000220 -0.000330 0.002170 0.017300 0.665100
10 5s 1.967000 0.000100 0.000150 -0.000940 -0.003810 0.467040
11 5s 1.011140 -0.000030 -0.000040 0.000240 0.001090 0.025230
ORB.ENERGY,a.u. -1176.897840 -180.663200 -37.644140 -6.951000 -0.556210
NORM 1.000000 0.999987 1.000003 0.999995 1.000007
< R > 0.028678 0.123310 0.326099 0.769054 2.152623
< R2 > 0.001100 0.017861 0.121330 0.666427 5.296319
< 1/R > 52.470858 12.064755 4.421418 1.782063 0.596471
< 1/R**2 > 5524.043549 590.777100 119.730813 25.054844 2.908338
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 34.378800 0.131860 0.026720 -0.008520 -0.002440
2 2p 22.877600 0.867730 0.495960 -0.224940 -0.061100
3 3p 13.261200 0.043330 -0.159910 -0.044340 -0.030860
4 3p 11.694300 -0.025760 -0.946840 0.696960 0.220670
5 4p 7.111230 0.000710 -0.051020 -0.649800 -0.244950
6 4p 4.939890 -0.000220 0.015540 -0.541770 -0.122610
7 5p 3.001750 0.000000 -0.003680 -0.011460 0.512170
8 5p 1.775900 0.000010 0.001800 0.000810 0.520680
9 5p 1.026670 0.000000 -0.000610 -0.000260 0.157420
ORB.ENERGY,a.u. -169.373540 -32.832410 -5.180840 -0.129140
NORM 0.999996 0.999996 1.000006 0.999995
< R > 0.105217 0.316984 0.804777 2.701009
< R2 > 0.013458 0.116321 0.735914 8.620613
< 1/R > 12.044857 4.337706 1.678924 0.478870
< 1/R**2 > 196.325511 39.652040 8.075382 0.731848
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 19.305200 0.216470 -0.089970
2 3d 11.264200 0.799530 -0.333550
3 4d 6.847130 0.046690 0.499640
4 4d 4.271110 -0.009680 0.595660
5 4d 2.454110 0.001970 0.060080
ORB.ENERGY,a.u. -23.996460 -2.108410
NORM 1.000003 0.999991
< R > 0.287997 0.913518
< R2 > 0.097838 0.972890
< 1/R > 4.193667 1.438329
< 1/R**2 > 21.913709 3.738570

Total Energy= -6923.78674961 a.u.

Kinetic Energy= 6917.82313007 a.u.

Potential Energy= -13841.60987968 a.u.

Virial Ratio = -2.00086207

***** TESTING *****

1.0 - <1s 1s> = -0.3994E-06

1.0 - <2s 2s> = 0.1288E-04

1.0 - <3s 3s> = -0.3306E-05

1.0 - <4s 4s> = 0.4836E-05

1.0 - <5s 5s> = -0.6566E-05

1.0 - <2p 2p> = 0.4300E-05

1.0 - <3p 3p> = 0.3963E-05

1.0 - <4p 4p> = -0.5996E-05

1.0 - <5p 5p> = 0.4724E-05

1.0 - <3d 3d> = -0.2504E-05

1.0 - <4d 4d> = 0.8813E-05

<1s 2s> = -0.2364E-05

<1s 3s> = -0.2915E-05

<2s 3s> = 0.4687E-05

<1s 4s> = -0.4329E-05

<2s 4s> = 0.1055E-04

<3s 4s> = -0.7433E-05

<1s 5s> = -0.6945E-05

<2s 5s> = 0.2352E-05

<3s 5s> = -0.5679E-05

<4s 5s> = -0.5290E-05

<2p 3p> = -0.2825E-05

<2p 4p> = -0.5437E-05

<3p 4p> = 0.2554E-05

<2p 5p> = 0.4130E-05

<3p 5p> = -0.1755E-05

<4p 5p> = 0.3851E-05

<3d 4d> = 0.8141E-06

RETURN