RETURN

(5p 6 ) 1 S       Z=54       Xe 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 54.917900 -0.965401 0.313912 -0.140382 0.064020 -0.022510
2 2s 47.250000 -0.040350 0.236118 -0.125401 0.059550 -0.021077
3 2s 26.094200 0.001890 -0.985333 0.528161 -0.251138 0.088978
4 3s 68.177100 -0.003868 0.000229 -0.000435 0.000152 -0.000081
5 3s 16.829600 -0.000263 -0.346825 0.494492 -0.252274 0.095199
6 3s 12.075900 0.000547 0.345786 -1.855445 1.063559 -0.398492
7 4s 31.903000 -0.000791 -0.120941 0.128637 -0.071737 0.025623
8 4s 8.014500 0.000014 -0.005057 -0.017980 -0.563072 0.274471
9 4s 5.839600 -0.000013 0.001528 0.000792 -0.697466 0.291110
10 5s 14.712300 -0.000286 -0.151508 0.333907 -0.058009 0.011171
11 5s 3.855500 0.000005 -0.000281 -0.000228 -0.018353 -0.463123
12 5s 2.634300 -0.000003 0.000134 0.000191 0.002292 -0.545266
13 5s 1.812400 0.000001 -0.000040 -0.000037 -0.000834 -0.167779
ORB.ENERGY,a.u. -1224.397767 -189.340111 -40.175652 -7.856291 -0.944407
NORM 0.999999 0.999999 0.999999 1.000001 0.999999
< R > 0.028141 0.120873 0.318696 0.745268 1.980952
< R2 > 0.001059 0.017160 0.115870 0.625572 4.440081
< 1/R > 53.469250 12.309910 4.527286 1.842542 0.647890
< 1/R**2 > 5736.265038 614.933777 125.508377 26.858203 3.506803
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 58.771200 0.051242 0.000264 0.013769 -0.005879
2 2p 22.606500 0.781070 0.622357 -0.426955 0.149040
3 3p 48.970200 0.114910 -0.009861 0.045088 -0.018716
4 3p 13.499700 -0.000731 -0.952677 0.748434 -0.266839
5 3p 9.832800 0.000458 -0.337900 0.132850 -0.031096
6 4p 40.259100 0.083993 -0.026340 0.059406 -0.024100
7 4p 7.184100 -0.000265 -0.000384 -0.679569 0.267374
8 4p 5.128400 0.000034 -0.001665 -0.503653 0.161460
9 5p 21.533000 0.009061 0.087491 -0.149635 0.059721
10 5p 3.446900 -0.000014 0.000240 -0.014193 -0.428353
11 5p 2.238400 0.000006 -0.000083 0.000528 -0.542284
12 5p 1.458800 -0.000002 0.000026 -0.000221 -0.201667
ORB.ENERGY,a.u. -177.782438 -35.221651 -6.008328 -0.457283
NORM 1.000000 1.000000 0.999999 1.000001
< R > 0.103082 0.309425 0.777022 2.337952
< R2 > 0.012915 0.110816 0.685526 6.276439
< 1/R > 12.291685 4.444511 1.741491 0.547156
< 1/R**2 > 204.419207 41.612573 8.690062 0.970732
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 19.978700 0.220185 -0.013758
2 3d 12.212900 0.603140 -0.804573
3 3d 8.699400 0.194682 0.260624
4 4d 27.739800 -0.014369 0.007490
5 4d 15.941000 0.049865 0.244109
6 4d 6.058000 -0.000300 0.597018
7 4d 4.099000 0.000418 0.395554
8 4d 2.585700 -0.000133 0.039786
ORB.ENERGY,a.u. -26.118859 -2.777871
NORM 1.000000 0.999999
< R > 0.280333 0.870450
< R2 > 0.092633 0.880862
< 1/R > 4.304379 1.508734
< 1/R**2 > 23.067121 4.099135

Total Energy= -7238.10394240 a.u.

Kinetic Energy= 7232.13485858 a.u.

Potential Energy= -14470.23880099 a.u.

Virial Ratio = -2.00082536

***** TESTING *****

1.0 - <1s 1s> = 0.1152E-05

1.0 - <2s 2s> = 0.6563E-06

1.0 - <3s 3s> = 0.8748E-06

1.0 - <4s 4s> = -0.8837E-06

1.0 - <5s 5s> = 0.1100E-05

1.0 - <2p 2p> = 0.1598E-06

1.0 - <3p 3p> = -0.1685E-06

1.0 - <4p 4p> = 0.5759E-06

1.0 - <5p 5p> = -0.9326E-06

1.0 - <3d 3d> = 0.3464E-06

1.0 - <4d 4d> = 0.7945E-06

<1s 2s> = -0.7727E-07

<1s 3s> = 0.4323E-06

<2s 3s> = -0.7089E-06

<1s 4s> = -0.8780E-06

<2s 4s> = 0.4990E-06

<3s 4s> = -0.3505E-06

<1s 5s> = 0.2587E-06

<2s 5s> = 0.8696E-06

<3s 5s> = -0.5677E-06

<4s 5s> = -0.9780E-07

<2p 3p> = -0.8894E-06

<2p 4p> = 0.3592E-06

<3p 4p> = -0.1578E-06

<2p 5p> = 0.6755E-06

<3p 5p> = 0.8183E-06

<4p 5p> = -0.4936E-06

<3d 4d> = 0.5957E-06

RETURN