RETURN

(5p 2 ) 3 P       Z=50       Sn 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 50.884800 -0.963742 0.311679 -0.137098 0.059535 0.017407
2 2s 43.651800 -0.042158 0.232593 -0.122055 0.055090 0.016260
3 2s 23.760000 0.001971 -1.003187 0.531834 -0.240399 -0.070946
4 3s 63.184400 -0.004214 0.000149 -0.000468 0.000181 0.000038
5 3s 15.300000 0.000076 -0.281509 0.349803 -0.169197 -0.046567
6 3s 10.784300 0.000092 0.270107 -1.701531 0.933273 0.277739
7 4s 29.006200 -0.000941 -0.113792 0.130124 -0.068648 -0.021206
8 4s 6.927500 0.000008 -0.003118 -0.014337 -0.648826 -0.265073
9 4s 4.846200 -0.000007 0.000912 0.000313 -0.591938 -0.165573
10 5s 13.156600 -0.000064 -0.122197 0.299228 -0.057389 -0.003124
11 5s 3.171000 0.000003 -0.000182 -0.000288 -0.014377 0.371340
12 5s 2.078400 -0.000002 0.000086 0.000144 0.002015 0.562270
13 5s 1.374500 0.000000 -0.000027 -0.000039 -0.000545 0.222868
ORB.ENERGY,a.u. -1041.223339 -156.977572 -31.598969 -5.512489 -0.476426
NORM 1.000000 0.999999 1.000000 1.000000 1.000000
< R > 0.030419 0.131250 0.350534 0.850434 2.585886
< R2 > 0.001238 0.020241 0.140251 0.816476 7.646050
< 1/R > 49.474790 11.330662 4.104017 1.602229 0.490495
< 1/R**2 > 4912.273260 521.406772 103.141182 20.102151 1.851134
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 52.016500 0.065285 -0.000395 0.018150 -0.004624
2 2p 20.443200 0.731458 0.646815 -0.454590 0.110016
3 3p 43.486800 0.140962 -0.015665 0.058174 -0.014678
4 3p 12.604900 0.000357 -0.902956 0.699907 -0.168847
5 3p 9.172500 0.000268 -0.432953 0.171411 -0.045190
6 4p 35.846400 0.100039 -0.037195 0.075210 -0.018836
7 4p 6.311500 -0.000171 -0.005180 -0.672221 0.203400
8 4p 4.256000 -0.000002 -0.000768 -0.498300 0.094435
9 5p 19.319800 0.006952 0.120041 -0.178466 0.044257
10 5p 2.701100 -0.000007 0.000042 -0.015496 -0.313546
11 5p 1.705600 0.000004 -0.000013 0.001276 -0.561331
12 5p 1.093800 -0.000001 0.000008 -0.000511 -0.273972
ORB.ENERGY,a.u. -146.489258 -27.209033 -3.969043 -0.265035
NORM 1.000001 0.999999 1.000001 1.000001
< R > 0.112165 0.342111 0.902129 3.248095
< R2 > 0.015304 0.135565 0.927900 12.191404
< 1/R > 11.306440 4.015981 1.491371 0.386575
< 1/R**2 > 173.132058 34.095051 6.378449 0.445575
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 28.871400 0.009551 -0.003436
2 3d 16.313200 0.391196 -0.098746
3 3d 8.890400 0.185799 -0.973948
4 3d 7.665600 0.143279 0.796256
5 4d 12.839000 0.347738 0.055998
6 4d 4.930600 0.002084 0.548357
7 4d 3.189900 -0.000128 0.387795
8 4d 2.048400 0.000005 0.061893
ORB.ENERGY,a.u. -19.163348 -1.369034
NORM 1.000000 1.000001
< R > 0.313622 1.080403
< R2 > 0.116380 1.377099
< 1/R > 3.863206 1.221484
< 1/R**2 > 18.661195 2.733857

Total Energy= -6027.91472870 a.u.

Kinetic Energy= 6022.93092245 a.u.

Potential Energy= -12050.84565115 a.u.

Virial Ratio = -2.00082747

***** TESTING *****

1.0 - <1s 1s> = 0.1120E-06

1.0 - <2s 2s> = 0.1331E-05

1.0 - <3s 3s> = -0.1598E-06

1.0 - <4s 4s> = 0.4009E-06

1.0 - <5s 5s> = -0.4423E-06

1.0 - <2p 2p> = -0.6860E-06

1.0 - <3p 3p> = 0.1179E-05

1.0 - <4p 4p> = -0.5745E-06

1.0 - <5p 5p> = -0.9768E-06

1.0 - <3d 3d> = -0.2627E-06

1.0 - <4d 4d> = -0.8371E-06

<1s 2s> = -0.5587E-06

<1s 3s> = -0.2216E-06

<2s 3s> = -0.1328E-05

<1s 4s> = -0.3467E-06

<2s 4s> = -0.4875E-06

<3s 4s> = -0.2001E-06

<1s 5s> = -0.5271E-06

<2s 5s> = -0.3067E-06

<3s 5s> = 0.2398E-06

<4s 5s> = 0.4487E-06

<2p 3p> = 0.9057E-07

<2p 4p> = 0.5603E-07

<3p 4p> = 0.8291E-06

<2p 5p> = -0.6819E-06

<3p 5p> = 0.2243E-06

<4p 5p> = 0.8457E-06

<3d 4d> = 0.1755E-06

RETURN