RETURN

(4d 7 5s 1 ) 5 F       Z=44       Ru 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 44.767600 0.962878 0.308369 -0.131520 0.052994 -0.012642
2 2s 37.947300 0.042691 0.241207 -0.128366 0.052661 -0.012529
3 2s 21.103200 -0.001991 -0.987658 0.532288 -0.218427 0.051886
4 3s 55.169600 0.005176 -0.000234 -0.000565 0.000184 -0.000013
5 3s 15.710000 -0.000255 -0.139581 -0.106262 0.006347 0.002992
6 3s 8.735300 0.000014 -0.005705 -0.856572 0.607303 -0.167177
7 4s 24.697800 0.001020 -0.128097 0.177879 -0.077079 0.018510
8 4s 5.573400 -0.000003 0.000887 -0.013147 -0.652721 0.210064
9 4s 3.793800 0.000004 -0.000311 0.000766 -0.554377 0.117438
10 5s 14.512500 -0.000016 0.010610 -0.202916 0.044636 -0.003639
11 5s 2.515500 -0.000001 0.000105 -0.000406 -0.019362 -0.272330
12 5s 1.553100 0.000000 -0.000048 0.000156 0.003030 -0.562346
13 5s 0.986100 0.000000 0.000019 -0.000050 0.000062 -0.327039
ORB.ENERGY,a.u. -795.513463 -115.158783 -21.413875 -3.257117 -0.222424
NORM 1.000000 1.000000 0.999999 0.999999 0.999999
< R > 0.034624 0.150598 0.412016 1.054737 3.735229
< R2 > 0.001604 0.026669 0.193986 1.258967 16.140195
< 1/R > 43.483432 9.865202 3.473372 1.275814 0.337122
< 1/R**2 > 3796.066487 395.797271 73.851714 12.484308 0.785501
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 55.356500 0.000623 0.012338 0.007580
2 2p 21.725600 0.853588 -0.506203 -0.221231
3 3p 45.688000 -0.008811 0.040497 0.024093
4 3p 17.953500 0.207881 -0.096627 -0.023526
5 3p 10.429400 0.005614 0.607484 0.216321
6 3p 7.911600 -0.000815 0.524132 0.341837
7 4p 36.695200 -0.025164 0.054331 0.031441
8 4p 5.413200 0.000032 0.011449 -0.533904
9 4p 3.596100 -0.000052 -0.000348 -0.580315
10 4p 2.328500 0.000002 0.000274 -0.089681
ORB.ENERGY,a.u. -106.239384 -17.848743 -2.101237
NORM 0.999999 1.000001 1.000001
< R > 0.129202 0.406183 1.150564
< R2 > 0.020337 0.191402 1.517295
< 1/R > 9.830929 3.376734 1.158209
< 1/R**2 > 131.122663 24.257446 3.835996
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 24.168700 0.013758 0.003579
2 3d 13.451500 0.419226 0.121318
3 3d 6.505300 0.292226 0.213964
4 3d 4.043900 0.007494 -0.455974
5 4d 10.384100 0.359007 0.082299
6 4d 2.987300 0.000548 -0.440806
7 4d 1.881500 0.000087 -0.308210
8 4d 1.218400 0.000068 -0.084621
ORB.ENERGY,a.u. -11.343334 -0.412767
NORM 1.000000 1.000000
< R > 0.382504 1.630109
< R2 > 0.174579 3.259046
< 1/R > 3.195826 0.824849
< 1/R**2 > 12.888870 1.289626

Total Energy= -4445.13969188 a.u.

Kinetic Energy= 4441.53875187 a.u.

Potential Energy= -8886.67844376 a.u.

Virial Ratio = -2.00081074

***** TESTING *****

1.0 - <1s 1s> = -0.2907E-06

1.0 - <2s 2s> = -0.2191E-07

1.0 - <3s 3s> = 0.1030E-05

1.0 - <4s 4s> = 0.6943E-06

1.0 - <5s 5s> = 0.1414E-05

1.0 - <2p 2p> = 0.1387E-05

1.0 - <3p 3p> = -0.5096E-06

1.0 - <4p 4p> = -0.5285E-06

1.0 - <3d 3d> = 0.4325E-06

1.0 - <4d 4d> = -0.2261E-06

<1s 2s> = -0.2041E-06

<1s 3s> = 0.1060E-05

<2s 3s> = -0.3368E-06

<1s 4s> = -0.7140E-06

<2s 4s> = -0.6249E-06

<3s 4s> = -0.1137E-05

<1s 5s> = -0.2572E-06

<2s 5s> = 0.2522E-06

<3s 5s> = -0.8895E-06

<4s 5s> = -0.1354E-06

<2p 3p> = -0.1312E-05

<2p 4p> = -0.4449E-06

<3p 4p> = 0.1529E-06

<3d 4d> = 0.8838E-06

RETURN