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 2.

ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:

Bunge C.F. et all, // Atomic Data and Nuclear Data Tables 53,113-162(1993)

Bunge C.F. at all //Phys. Rev. A46, 3691-3696(1992)

www.ccl.net/cca/data/atomic-RHF-wavefunctions/index.shtml

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 52.899100 -0.964664 0.312852 -0.138803 0.061845 0.020204
2 2s 45.446500 -0.041115 0.233815 -0.123500 0.057243 0.018858
3 2s 24.860000 0.001902 -0.997672 0.532103 -0.246978 -0.081399
4 3s 65.648800 -0.004049 0.000167 -0.000437 0.000163 0.000055
5 3s 16.040000 -0.000139 -0.310341 0.420965 -0.210337 -0.069302
6 3s 11.424200 0.000378 0.304298 -1.778781 1.000308 0.339745
7 4s 30.448500 -0.000844 -0.114638 0.128010 -0.069568 -0.023624
8 4s 7.461800 0.000011 -0.003957 -0.016045 -0.610764 -0.280046
9 4s 5.331500 -0.000011 0.001178 0.000516 -0.641036 -0.223822
10 5s 13.923500 -0.000205 -0.135154 0.316904 -0.058386 -0.006221
11 5s 3.491900 0.000004 -0.000228 -0.000262 -0.015384 0.433791
12 5s 2.344400 -0.000002 0.000111 0.000169 0.002097 0.549980
13 5s 1.591800 0.000000 -0.000034 -0.000040 -0.000673 0.179374
ORB.ENERGY,a.u. -1130.916996 -172.755400 -35.754883 -6.647011 -0.700555
NORM 1.000000 0.999997 1.000000 1.000000 0.999999
< R > 0.029236 0.125850 0.333871 0.794421 2.227962
< R2 > 0.001143 0.018606 0.127199 0.711487 5.637958
< 1/R > 51.471998 11.820056 4.315392 1.721884 0.572717
< 1/R**2 > 5316.282483 567.188481 114.039391 23.343947 2.651333
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 55.409200 0.057722 0.000214 0.015790 -0.005407
2 2p 21.521200 0.757303 0.631491 -0.440349 0.133015
3 3p 46.229600 0.127432 -0.011784 0.051263 -0.017209
4 3p 13.058400 -0.000208 -0.921065 0.723399 -0.219879
5 3p 9.546900 0.000342 -0.388965 0.154219 -0.043211
6 4p 38.042900 0.092022 -0.030576 0.067070 -0.022171
7 4p 6.757300 -0.000210 -0.003564 -0.671899 0.243368
8 4p 4.693300 0.000011 -0.001050 -0.504924 0.126850
9 5p 20.407900 0.007976 0.102147 -0.164779 0.053565
10 5p 3.044400 -0.000009 0.000121 -0.014301 -0.394122
11 5p 1.957900 0.000005 -0.000035 0.000655 -0.547374
12 5p 1.273500 -0.000001 0.000018 -0.000455 -0.215262
ORB.ENERGY,a.u. -161.734370 -31.084040 -4.952561 -0.359827
NORM 1.000001 1.000000 0.999999 1.000000
< R > 0.107434 0.324966 0.834978 2.691328
< R2 > 0.014034 0.122270 0.793021 8.338315
< 1/R > 11.798915 4.229994 1.615914 0.471709
< 1/R**2 > 188.447085 37.756980 7.486034 0.701597
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 19.150200 0.189945 0.004940
2 3d 11.911600 0.696808 -0.781454
3 3d 8.289300 0.217717 0.182028
4 4d 26.113200 -0.017243 0.008693
5 4d 15.295400 -0.037499 0.280698
6 4d 5.828500 0.000343 0.536227
7 4d 3.860600 0.000478 0.456122
8 4d 2.467700 -0.000134 0.070461
ORB.ENERGY,a.u. -22.512343 -2.038281
NORM 1.000001 0.999999
< R > 0.296029 0.961176
< R2 > 0.103481 1.079908
< 1/R > 4.083960 1.368187
< 1/R**2 > 20.807274 3.396726

Total Energy= -6617.16126938 a.u.

Kinetic Energy= 6611.78412721 a.u.

Potential Energy= -13228.94539660 a.u.

Virial Ratio = -2.00081327

***** TESTING *****

1.0 - <1s 1s> = 0.4601E-06

1.0 - <2s 2s> = 0.2596E-05

1.0 - <3s 3s> = -0.1216E-06

1.0 - <4s 4s> = 0.1550E-06

1.0 - <5s 5s> = 0.7665E-06

1.0 - <2p 2p> = -0.6312E-06

1.0 - <3p 3p> = -0.8825E-07

1.0 - <4p 4p> = 0.9842E-06

1.0 - <5p 5p> = 0.3966E-07

1.0 - <3d 3d> = -0.6361E-06

1.0 - <4d 4d> = 0.5427E-06

<1s 2s> = -0.3382E-06

<1s 3s> = 0.9714E-06

<2s 3s> = -0.9081E-06

<1s 4s> = 0.3427E-06

<2s 4s> = -0.3875E-06

<3s 4s> = 0.4089E-06

<1s 5s> = 0.2227E-06

<2s 5s> = 0.7774E-07

<3s 5s> = -0.3029E-06

<4s 5s> = 0.6951E-06

<2p 3p> = -0.7022E-06

<2p 4p> = 0.1788E-07

<3p 4p> = 0.4060E-07

<2p 5p> = -0.1100E-05

<3p 5p> = 0.2847E-06

<4p 5p> = -0.6103E-06

<3d 4d> = -0.5216E-06

RETURN