RETURN

(4p 6 ) 1 S       Z=36       Kr 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
1 1s 32.835100 0.715210 0.381390 -0.145430 -0.043490
2 1s 40.944700 0.299110 -0.018230 0.001810 -0.001480
3 2s 27.458000 -0.018540 0.171750 -0.090370 -0.032190
4 2s 16.066600 0.008970 -1.071600 0.495280 0.164510
5 3s 14.296200 -0.004640 -0.149130 0.254510 0.088520
6 3s 9.109370 0.001900 -0.019200 -0.485040 -0.166710
7 3s 6.371810 -0.000880 0.004010 -0.755930 -0.332910
8 4s 3.845460 0.000260 -0.001220 -0.012030 0.469130
9 4s 2.579020 -0.000180 0.000920 0.002180 0.551060
10 4s 1.771920 0.000060 -0.000310 -0.000850 0.135720
ORB.ENERGY,a.u. -520.165290 -69.903200 -10.849490 -1.152880
NORM 0.999979 0.999993 1.000014 1.000003
< R > 0.042440 0.187253 0.537805 1.629397
< R2 > 0.002412 0.041279 0.331728 3.040383
< 1/R > 35.497456 7.918676 2.637561 0.804212
< 1/R**2 > 2531.469629 255.542537 42.494268 4.605400
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 17.036600 0.723220 0.301850 0.084880
2 2p 26.043800 0.067740 0.025080 0.005710
3 3p 15.510000 0.220560 0.159030 0.041690
4 3p 9.494030 0.044780 -0.284750 -0.074250
5 3p 6.572750 -0.016720 -0.764400 -0.268660
6 4p 5.385070 0.006090 -0.106700 0.013410
7 4p 3.156030 -0.001950 -0.005620 0.512410
8 4p 2.029660 0.001110 0.001370 0.425570
9 4p 1.427330 -0.000400 -0.000530 0.181410
ORB.ENERGY,a.u. -63.009920 -8.331520 -0.524120
NORM 1.000001 0.999987 0.999997
< R > 0.161875 0.542619 1.951555
< R2 > 0.032003 0.343531 4.454043
< 1/R > 7.868487 2.522768 0.669185
< 1/R**2 > 84.259520 13.706630 1.238355
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 5.306500 0.508540
2 3d 3.362400 0.110700
3 3d 7.949630 0.247780
4 3d 10.354300 0.205840
5 3d 17.114200 0.028630
ORB.ENERGY,a.u. -3.825260
NORM 1.000004
< R > 0.550860
< R2 > 0.371392
< 1/R > 2.276958
< 1/R**2 > 6.708239

Total Energy= -2754.22796864 a.u.

Kinetic Energy= 2752.03351119 a.u.

Potential Energy= -5506.26147983 a.u.

Virial Ratio = -2.00079739

***** TESTING *****

1.0 - <1s 1s> = 0.2109E-04

1.0 - <2s 2s> = 0.7335E-05

1.0 - <3s 3s> = -0.1376E-04

1.0 - <4s 4s> = -0.3385E-05

1.0 - <2p 2p> = -0.9534E-06

1.0 - <3p 3p> = 0.1340E-04

1.0 - <4p 4p> = 0.2755E-05

1.0 - <3d 3d> = -0.4227E-05

<1s 2s> = -0.1247E-04

<1s 3s> = 0.4592E-05

<2s 3s> = -0.1365E-04

<1s 4s> = 0.4702E-07

<2s 4s> = -0.5301E-05

<3s 4s> = -0.5988E-05

<2p 3p> = 0.1871E-04

<2p 4p> = -0.5793E-05

<3p 4p> = 0.1666E-05

RETURN