RETURN

(5p 2 ) 3 P       Z=50       Sn 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 51.246800 0.867940 0.026010 -0.009170 -0.001790 0.000110
2 1s 34.835900 0.152210 0.503680 -0.225720 -0.101830 0.030500
3 2s 24.802500 -0.087130 -0.030040 -0.522750 -0.231120 0.061650
4 2s 21.881200 0.072110 -1.162360 1.257580 0.560020 -0.157190
5 3s 15.463400 -0.009470 -0.051070 0.008550 0.094400 -0.039360
6 3s 11.129300 0.004100 0.009820 -1.193340 -0.810850 0.262680
7 4s 6.545710 -0.001190 -0.001760 -0.037110 0.756500 -0.307500
8 4s 4.600560 0.000820 0.001230 0.011650 0.454900 -0.100690
9 5s 3.048990 -0.000340 -0.000480 -0.003640 0.005400 0.424100
10 5s 1.988320 0.000210 0.000290 0.002010 -0.000200 0.539700
11 5s 1.337640 -0.000080 -0.000110 -0.000680 0.000130 0.184080
ORB.ENERGY,a.u. -1041.222460 -156.977560 -31.598970 -5.512460 -0.476350
NORM 1.000002 0.999994 1.000003 1.000010 0.999999
< R > 0.030419 0.131250 0.350532 0.850454 2.585954
< R2 > 0.001238 0.020241 0.140249 0.816504 7.646152
< 1/R > 49.474920 11.330653 4.104088 1.602190 0.490475
< 1/R**2 > 4911.673365 521.352428 103.162026 20.091550 1.850209
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 32.405000 0.135940 0.029780 -0.009450 -0.002200
2 2p 21.393400 0.865810 0.484570 -0.209420 -0.048850
3 3p 11.607200 0.038020 -0.790490 0.312270 0.066300
4 3p 9.538130 -0.023530 -0.325920 0.331660 0.093760
5 4p 6.699820 0.003120 -0.031140 -0.610220 -0.187630
6 4p 4.426490 -0.001050 0.006320 -0.599250 -0.124510
7 5p 2.680920 0.000270 -0.002120 -0.022150 0.331860
8 5p 1.669520 -0.000150 0.001300 0.003680 0.569250
9 5p 1.074380 0.000060 -0.000480 -0.001250 0.248900
ORB.ENERGY,a.u. -146.488520 -27.209010 -3.969030 -0.264980
NORM 1.000011 1.000010 1.000006 0.999986
< R > 0.112171 0.342114 0.902146 3.248216
< R2 > 0.015305 0.135566 0.927922 12.192379
< 1/R > 11.306230 4.016256 1.491398 0.386527
< 1/R**2 > 173.113641 34.083934 6.376430 0.445253
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 18.084900 -0.211950 -0.079870
2 3d 10.427400 -0.797140 -0.299740
3 4d 6.328650 -0.063870 0.392740
4 4d 3.959980 0.017300 0.587690
5 4d 2.431890 -0.004750 0.179660
ORB.ENERGY,a.u. -19.163370 -1.369050
NORM 1.000008 1.000010
< R > 0.313613 1.080327
< R2 > 0.116387 1.376608
< 1/R > 3.863202 1.221426
< 1/R**2 > 18.653632 2.732856

Total Energy= -6027.91977254 a.u.

Kinetic Energy= 6022.90297030 a.u.

Potential Energy= -12050.82274284 a.u.

Virial Ratio = -2.00083295

***** TESTING *****

1.0 - <1s 1s> = -0.1644E-05

1.0 - <2s 2s> = 0.5998E-05

1.0 - <3s 3s> = -0.2543E-05

1.0 - <4s 4s> = -0.1012E-04

1.0 - <5s 5s> = 0.8993E-06

1.0 - <2p 2p> = -0.1113E-04

1.0 - <3p 3p> = -0.9674E-05

1.0 - <4p 4p> = -0.6284E-05

1.0 - <5p 5p> = 0.1430E-04

1.0 - <3d 3d> = -0.8060E-05

1.0 - <4d 4d> = -0.9709E-05

<1s 2s> = 0.5745E-05

<1s 3s> = -0.1173E-04

<2s 3s> = 0.6879E-05

<1s 4s> = 0.1405E-04

<2s 4s> = -0.9878E-07

<3s 4s> = 0.3711E-05

<1s 5s> = -0.6489E-05

<2s 5s> = 0.4394E-05

<3s 5s> = -0.7032E-06

<4s 5s> = 0.1045E-04

<2p 3p> = -0.8378E-05

<2p 4p> = -0.9685E-05

<3p 4p> = 0.9284E-05

<2p 5p> = 0.3178E-05

<3p 5p> = 0.1286E-04

<4p 5p> = -0.4502E-05

<3d 4d> = 0.3825E-05

RETURN