RETURN

(4p 2 ) 3 P       Z=32       Ge 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
1 1s 32.720800 0.952125 -0.296096 -0.114120 -0.029258
2 2s 27.804100 0.053372 -0.209251 -0.094825 -0.024840
3 2s 14.402000 -0.000842 0.998859 0.458992 0.120324
4 3s 40.259300 0.007163 -0.000219 -0.000620 -0.000142
5 3s 10.826700 -0.000171 0.116798 0.121081 0.036502
6 3s 7.443500 -0.000034 -0.007409 -0.609201 -0.191413
7 3s 5.089400 0.000000 0.003297 -0.613648 -0.182649
8 4s 17.069800 0.000678 0.100296 0.111808 0.032523
9 4s 3.028200 -0.000003 -0.000427 -0.008224 0.352753
10 4s 1.996500 0.000003 0.000245 0.001917 0.546670
11 4s 1.344500 -0.000001 -0.000082 -0.000560 0.232419
ORB.ENERGY,a.u. -405.244442 -52.150327 -7.190990 -0.553360
NORM 0.999998 1.000000 1.000001 1.000000
< R > 0.047837 0.213048 0.632247 2.225805
< R2 > 0.003066 0.053469 0.460063 5.730934
< 1/R > 31.507336 6.950515 2.232789 0.578894
< 1/R**2 > 1995.329521 197.169607 30.382837 2.191695
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 32.372000 0.074659 -0.013603 -0.002241
2 2p 12.222700 0.685414 -0.435326 -0.090957
3 3p 26.607000 0.165218 -0.021515 -0.002950
4 3p 8.725800 0.018146 0.252229 0.056839
5 3p 5.841000 -0.000114 0.623458 0.145276
6 3p 4.084900 0.000755 0.297367 0.045219
7 4p 21.491900 0.112519 0.003214 0.001935
8 4p 2.544400 -0.000060 0.003686 -0.299040
9 4p 1.587300 0.000027 0.000284 -0.543013
10 4p 1.028000 -0.000010 0.000030 -0.283008
ORB.ENERGY,a.u. -46.236154 -5.161593 -0.287351
NORM 0.999999 1.000000 0.999999
< R > 0.185185 0.650884 2.866857
< R2 > 0.041948 0.497423 9.655887
< 1/R > 6.890245 2.103812 0.445517
< 1/R**2 > 64.752243 9.613263 0.511507
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 16.469100 0.016414
2 3d 9.043900 0.229546
3 3d 5.627200 0.422554
4 3d 3.488800 0.381489
5 3d 2.198000 0.086376
ORB.ENERGY,a.u. -1.634891
NORM 0.999998
< R > 0.721231
< R2 > 0.657078
< 1/R > 1.793325
< 1/R**2 > 4.277793

Total Energy= -2076.88991224 a.u.

Kinetic Energy= 2075.35776350 a.u.

Potential Energy= -4152.24767574 a.u.

Virial Ratio = -2.00073826

***** TESTING *****

1.0 - <1s 1s> = 0.1681E-05

1.0 - <2s 2s> = -0.4786E-06

1.0 - <3s 3s> = -0.1497E-05

1.0 - <4s 4s> = -0.4982E-06

1.0 - <2p 2p> = 0.8674E-06

1.0 - <3p 3p> = -0.1369E-06

1.0 - <4p 4p> = 0.6604E-06

1.0 - <3d 3d> = 0.1992E-05

<1s 2s> = -0.8394E-07

<1s 3s> = 0.2239E-06

<2s 3s> = -0.7716E-06

<1s 4s> = -0.5933E-06

<2s 4s> = -0.1183E-05

<3s 4s> = 0.1815E-06

<2p 3p> = 0.7711E-06

<2p 4p> = 0.8713E-06

<3p 4p> = 0.1021E-05

RETURN