RETURN

(5p 3 ) 4 S       Z=50       Sn -

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 51.315600 0.857680 -0.016220 -0.006080 -0.000410 -0.000670
2 1s 35.927800 0.159840 -0.497390 -0.220740 -0.099570 0.029190
3 2s 24.768700 -0.087930 -0.249190 -0.773610 -0.342710 0.082460
4 2s 22.335600 0.074970 1.419980 1.492190 0.664200 -0.171030
5 3s 15.463400 -0.007780 0.054870 0.020760 0.100330 -0.043420
6 3s 11.131900 0.003370 -0.010200 -1.198490 -0.813700 0.256700
7 4s 6.560560 -0.000900 0.001490 -0.035090 0.748350 -0.302020
8 4s 4.617490 0.000550 -0.000920 0.009480 0.463530 -0.079180
9 5s 2.850850 -0.000170 0.000260 -0.002200 0.005960 0.522180
10 5s 1.731900 0.000090 -0.000140 0.001090 -0.000820 0.524040
11 5s 1.042560 -0.000030 0.000050 -0.000360 0.000330 0.113540
ORB.ENERGY,a.u. -1041.000230 -156.756100 -31.373120 -5.282410 -0.265320
NORM 0.999991 1.000006 1.000001 1.000006 0.999987
< R > 0.030419 0.131252 0.350518 0.850496 2.703385
< R2 > 0.001238 0.020242 0.140238 0.816586 8.481850
< 1/R > 49.474235 11.330531 4.104230 1.602057 0.472628
< 1/R**2 > 4911.578921 521.270050 103.159753 20.091014 1.702984
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 32.490400 0.133070 0.028490 -0.009140 -0.001990
2 2p 21.433600 0.867310 0.485290 -0.209180 -0.042240
3 3p 12.133000 0.039870 -0.430230 0.128610 0.016170
4 3p 10.325100 -0.022710 -0.681670 0.491360 0.117730
5 4p 6.487210 0.001410 -0.037560 -0.652020 -0.178130
6 4p 4.286170 -0.000510 0.008860 -0.540800 -0.080930
7 5p 2.468510 0.000100 -0.002300 -0.011150 0.389940
8 5p 1.428070 -0.000050 0.001180 0.000810 0.559790
9 5p 0.801710 0.000020 -0.000410 -0.000130 0.247140
ORB.ENERGY,a.u. -146.267120 -26.983650 -3.739740 -0.060510
NORM 0.999988 1.000000 0.999995 1.000017
< R > 0.112168 0.342081 0.901928 3.711314
< R2 > 0.015305 0.135544 0.927397 16.558268
< 1/R > 11.305972 4.016559 1.491643 0.346410
< 1/R**2 > 173.108513 34.088667 6.377682 0.351637
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 17.738900 0.234870 -0.088890
2 3d 10.224500 0.787010 -0.293960
3 4d 6.155280 0.043330 0.460300
4 4d 3.707430 -0.007800 0.590100
5 4d 2.184370 0.001740 0.115070
ORB.ENERGY,a.u. -18.938230 -1.139360
NORM 1.000000 1.000005
< R > 0.313680 1.081035
< R2 > 0.116400 1.379557
< 1/R > 3.862406 1.220904
< 1/R**2 > 18.648830 2.730628

Total Energy= -6027.91114566 a.u.

Kinetic Energy= 6022.61784090 a.u.

Potential Energy= -12050.52898655 a.u.

Virial Ratio = -2.00087890

***** TESTING *****

1.0 - <1s 1s> = 0.8922E-05

1.0 - <2s 2s> = -0.5521E-05

1.0 - <3s 3s> = -0.5178E-06

1.0 - <4s 4s> = -0.5622E-05

1.0 - <5s 5s> = 0.1257E-04

1.0 - <2p 2p> = 0.1233E-04

1.0 - <3p 3p> = -0.2355E-06

1.0 - <4p 4p> = 0.5495E-05

1.0 - <5p 5p> = -0.1733E-04

1.0 - <3d 3d> = 0.3410E-06

1.0 - <4d 4d> = -0.5021E-05

<1s 2s> = 0.1043E-04

<1s 3s> = 0.3395E-05

<2s 3s> = 0.5340E-05

<1s 4s> = -0.2061E-05

<2s 4s> = -0.4682E-05

<3s 4s> = 0.6740E-05

<1s 5s> = 0.2095E-05

<2s 5s> = -0.1155E-04

<3s 5s> = 0.9879E-05

<4s 5s> = 0.1881E-05

<2p 3p> = -0.6536E-07

<2p 4p> = -0.6035E-05

<3p 4p> = 0.2265E-04

<2p 5p> = -0.1972E-05

<3p 5p> = 0.8533E-05

<4p 5p> = -0.4949E-05

<3d 4d> = -0.9161E-05

RETURN