RETURN

(5p 5 ) 2 P       Z=52       Te -

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 53.400200 0.854430 0.016240 -0.007640 -0.000610 -0.000770
2 1s 37.401300 0.164510 0.498330 -0.220510 -0.102910 0.034240
3 2s 26.579000 -0.079570 0.269330 -0.646580 -0.283740 0.076850
4 2s 23.500600 0.065010 -1.434060 1.355140 0.607010 -0.177710
5 3s 16.366800 -0.008140 -0.064010 0.088850 0.150820 -0.067030
6 3s 11.833500 0.003640 0.013240 -1.247380 -0.878060 0.314740
7 4s 7.006080 -0.001080 -0.002400 -0.042540 0.724800 -0.338090
8 4s 5.096700 0.000710 0.001550 0.013270 0.490830 -0.113850
9 5s 3.170240 -0.000220 -0.000450 -0.002830 0.008540 0.597840
10 5s 1.976690 0.000130 0.000260 0.001550 -0.001550 0.471940
11 5s 1.281790 -0.000050 -0.000100 -0.000540 0.000680 0.085880
ORB.ENERGY,a.u. -1130.651630 -172.489980 -35.489630 -6.380600 -0.457420
NORM 1.000008 1.000006 1.000007 1.000000 1.000008
< R > 0.029236 0.125852 0.333873 0.794475 2.295753
< R2 > 0.001143 0.018606 0.127199 0.711583 6.042484
< 1/R > 51.472331 11.820066 4.315452 1.721725 0.558088
< 1/R**2 > 5315.746287 567.092619 114.062901 23.331820 2.501843
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 33.732600 0.133160 0.027520 -0.008680 -0.002340
2 2p 22.378400 0.867360 0.492920 -0.220320 -0.055820
3 3p 12.564300 0.044790 -0.424340 0.093700 0.006050
4 3p 11.033400 -0.028320 -0.686210 0.555200 0.170690
5 4p 6.970600 0.001280 -0.043240 -0.636610 -0.223780
6 4p 4.757220 -0.000430 0.011080 -0.560650 -0.115620
7 5p 2.821920 0.000060 -0.002590 -0.013190 0.483610
8 5p 1.652350 -0.000020 0.001280 0.000720 0.532160
9 5p 0.934910 0.000010 -0.000430 -0.000590 0.179050
ORB.ENERGY,a.u. -161.468400 -30.819110 -4.686870 -0.096430
NORM 0.999993 1.000007 0.999994 1.000000
< R > 0.107437 0.324960 0.835011 2.964411
< R2 > 0.014035 0.122267 0.793140 10.472335
< 1/R > 11.798493 4.230384 1.615865 0.436971
< 1/R**2 > 188.424271 37.746461 7.482166 0.601620
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 18.705000 0.223270 -0.090730
2 3d 10.940400 0.792060 -0.318610
3 4d 6.599660 0.050470 0.487910
4 4d 4.071750 -0.012180 0.597810
5 4d 2.329450 0.002930 0.070180
ORB.ENERGY,a.u. -22.247350 -1.772330
NORM 0.999996 0.999992
< R > 0.296014 0.961637
< R2 > 0.103480 1.081539
< 1/R > 4.083879 1.367635
< 1/R**2 > 20.795783 3.393275

Total Energy= -6617.20603173 a.u.

Kinetic Energy= 6611.69643789 a.u.

Potential Energy= -13228.90246962 a.u.

Virial Ratio = -2.00083331

***** TESTING *****

1.0 - <1s 1s> = -0.7508E-05

1.0 - <2s 2s> = -0.5547E-05

1.0 - <3s 3s> = -0.7010E-05

1.0 - <4s 4s> = -0.1131E-06

1.0 - <5s 5s> = -0.8015E-05

1.0 - <2p 2p> = 0.6869E-05

1.0 - <3p 3p> = -0.6672E-05

1.0 - <4p 4p> = 0.5699E-05

1.0 - <5p 5p> = 0.4412E-06

1.0 - <3d 3d> = 0.4035E-05

1.0 - <4d 4d> = 0.7693E-05

<1s 2s> = 0.2048E-05

<1s 3s> = -0.2347E-05

<2s 3s> = 0.5483E-06

<1s 4s> = 0.7481E-05

<2s 4s> = 0.8318E-06

<3s 4s> = 0.3009E-05

<1s 5s> = 0.9375E-06

<2s 5s> = -0.5773E-05

<3s 5s> = -0.3893E-05

<4s 5s> = 0.5976E-05

<2p 3p> = 0.3146E-05

<2p 4p> = 0.3838E-05

<3p 4p> = -0.1462E-05

<2p 5p> = 0.1109E-04

<3p 5p> = -0.1378E-04

<4p 5p> = 0.3610E-05

<3d 4d> = -0.1086E-04

RETURN