RETURN

(5p 4 ) 3 P       Z=52       Te 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 53.303600 0.865650 0.020460 0.007980 -0.001450 0.000020
2 1s 36.730900 0.153430 0.504740 0.225990 -0.104290 0.034850
3 2s 26.329400 -0.073630 0.063420 0.515120 -0.238420 0.072900
4 2s 22.995200 0.058840 -1.250860 -1.246020 0.575220 -0.182530
5 3s 15.680900 -0.009040 -0.054010 -0.065390 0.149870 -0.065770
6 3s 11.814900 0.004700 0.014660 1.241250 -0.891850 0.326330
7 4s 7.000220 -0.001340 -0.002410 0.042940 0.740340 -0.341700
8 4s 5.065100 0.000940 0.001660 -0.014590 0.478700 -0.136190
9 5s 3.359910 -0.000380 -0.000620 0.004160 0.007270 0.494660
10 5s 2.245310 0.000250 0.000390 -0.002430 -0.000690 0.509240
11 5s 1.561780 -0.000090 -0.000140 0.000820 0.000400 0.149030
ORB.ENERGY,a.u. -1130.916490 -172.755830 -35.755170 -6.647080 -0.700510
NORM 0.999999 0.999994 0.999987 0.999990 1.000009
< R > 0.029236 0.125850 0.333863 0.794418 2.227969
< R2 > 0.001143 0.018606 0.127195 0.711483 5.637645
< 1/R > 51.471885 11.819931 4.315420 1.721829 0.572715
< 1/R**2 > 5315.631468 567.086713 114.056831 23.334991 2.650233
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 33.614800 0.136460 0.028920 -0.009250 -0.002560
2 2p 22.339700 0.865080 0.492000 -0.220030 -0.061080
3 3p 12.137900 0.045920 -0.739990 0.238120 0.050690
4 3p 10.601500 -0.031210 -0.369180 0.426910 0.147050
5 4p 7.184780 0.002200 -0.044870 -0.586040 -0.220600
6 4p 4.884710 -0.000700 0.010840 -0.622580 -0.163050
7 5p 2.979270 0.000130 -0.003160 -0.020400 0.436020
8 5p 1.876170 -0.000060 0.001950 0.003130 0.546890
9 5p 1.226540 0.000020 -0.000720 -0.001180 0.172120
ORB.ENERGY,a.u. -161.734070 -31.084280 -4.952630 -0.359790
NORM 0.999996 0.999990 0.999998 0.999998
< R > 0.107438 0.324959 0.834984 2.691407
< R2 > 0.014035 0.122267 0.793029 8.338756
< 1/R > 11.798489 4.230221 1.615915 0.471674
< 1/R**2 > 188.423079 37.744756 7.482963 0.701268
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 19.010700 -0.206910 -0.083330
2 3d 11.074000 -0.800670 -0.325040
3 4d 6.784840 -0.062390 0.421090
4 4d 4.328770 0.017300 0.601650
5 4d 2.713710 -0.004570 0.130260
ORB.ENERGY,a.u. -22.512780 -2.038370
NORM 1.000001 1.000011
< R > 0.296020 0.961162
< R2 > 0.103483 1.079730
< 1/R > 4.083945 1.368064
< 1/R**2 > 20.799452 3.395186

Total Energy= -6617.14078213 a.u.

Kinetic Energy= 6611.66163119 a.u.

Potential Energy= -13228.80241331 a.u.

Virial Ratio = -2.00082871

***** TESTING *****

1.0 - <1s 1s> = 0.1470E-05

1.0 - <2s 2s> = 0.6137E-05

1.0 - <3s 3s> = 0.1310E-04

1.0 - <4s 4s> = 0.9992E-05

1.0 - <5s 5s> = -0.8577E-05

1.0 - <2p 2p> = 0.4270E-05

1.0 - <3p 3p> = 0.9923E-05

1.0 - <4p 4p> = 0.1829E-05

1.0 - <5p 5p> = 0.2181E-05

1.0 - <3d 3d> = -0.1493E-05

1.0 - <4d 4d> = -0.1062E-04

<1s 2s> = 0.1824E-05

<1s 3s> = -0.4233E-05

<2s 3s> = 0.5335E-05

<1s 4s> = 0.8254E-05

<2s 4s> = -0.4090E-05

<3s 4s> = -0.6701E-05

<1s 5s> = 0.2007E-05

<2s 5s> = -0.5692E-06

<3s 5s> = -0.1640E-05

<4s 5s> = -0.3051E-06

<2p 3p> = -0.4630E-05

<2p 4p> = -0.2214E-05

<3p 4p> = -0.4844E-05

<2p 5p> = -0.2123E-05

<3p 5p> = 0.9487E-05

<4p 5p> = -0.7743E-05

<3d 4d> = -0.7938E-05

RETURN