RETURN

(4p 5 ) 2 P       Z=36       Kr +

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 32.823300 0.715640 0.381460 -0.144840 -0.045390
2 1s 40.968400 0.298840 -0.018090 0.001300 -0.001080
3 2s 27.199300 -0.019200 0.181540 -0.096720 -0.034510
4 2s 16.219900 0.009510 -1.069090 0.498270 0.169050
5 3s 14.162000 -0.004820 -0.168140 0.263070 0.096350
6 3s 9.024110 0.002140 -0.011400 -0.520930 -0.189520
7 3s 6.312410 -0.001020 0.001070 -0.726860 -0.328450
8 4s 3.855730 0.000310 -0.000370 -0.008950 0.473290
9 4s 2.602080 -0.000210 0.000300 0.000860 0.599460
10 4s 1.755640 0.000070 -0.000090 -0.000350 0.076020
ORB.ENERGY,a.u. -520.610030 -70.344740 -11.288350 -1.531370
NORM 1.000014 1.000006 1.000000 0.999996
< R > 0.042441 0.187254 0.537694 1.587490
< R2 > 0.002412 0.041279 0.331574 2.868511
< 1/R > 35.498677 7.918994 2.638002 0.824199
< 1/R**2 > 2531.565716 255.570054 42.510459 4.862509
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 16.563600 0.741430 0.312110 0.090650
2 2p 25.564700 0.082810 0.030170 0.008720
3 3p 15.658200 0.177920 0.133210 0.042580
4 3p 9.313980 0.059160 -0.288710 -0.100380
5 3p 6.511440 -0.027680 -0.768250 -0.255770
6 4p 5.102970 0.011220 -0.093640 -0.029320
7 4p 3.338500 -0.004750 0.001060 0.517150
8 4p 2.061520 0.001880 -0.002360 0.572630
9 4p 1.331760 -0.000590 0.000360 0.040910
ORB.ENERGY,a.u. -63.451160 -8.768720 -0.915570
NORM 0.999993 1.000000 1.000004
< R > 0.161873 0.542936 1.842808
< R2 > 0.032004 0.344037 3.914717
< 1/R > 7.868426 2.521706 0.705285
< 1/R**2 > 84.261229 13.696293 1.384441
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 5.298770 0.493340
2 3d 3.396720 0.113170
3 3d 7.798940 0.258800
4 3d 10.458300 0.208900
5 3d 17.221000 0.026790
ORB.ENERGY,a.u. -4.263310
NORM 1.000013
< R > 0.550444
< R2 > 0.370666
< 1/R > 2.278010
< 1/R**2 > 6.712994

Total Energy= -2753.59847940 a.u.

Kinetic Energy= 2751.57762219 a.u.

Potential Energy= -5505.17610159 a.u.

Virial Ratio = -2.00073444

***** TESTING *****

1.0 - <1s 1s> = -0.1418E-04

1.0 - <2s 2s> = -0.6200E-05

1.0 - <3s 3s> = 0.2782E-06

1.0 - <4s 4s> = 0.4492E-05

1.0 - <2p 2p> = 0.6662E-05

1.0 - <3p 3p> = 0.2628E-06

1.0 - <4p 4p> = -0.3868E-05

1.0 - <3d 3d> = -0.1327E-04

<1s 2s> = -0.1846E-05

<1s 3s> = 0.1110E-04

<2s 3s> = -0.5531E-06

<1s 4s> = -0.5622E-05

<2s 4s> = -0.3927E-05

<3s 4s> = 0.1825E-05

<2p 3p> = 0.4992E-06

<2p 4p> = -0.7021E-05

<3p 4p> = 0.5078E-05

RETURN