RETURN

(4d 5 5s 2 ) 6 S       Z=43       Tc 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 43.761300 0.962275 0.307603 -0.130405 0.052081 0.013283
2 2s 37.081800 0.043292 0.239744 -0.126665 0.051665 0.013157
3 2s 20.547300 -0.001947 -0.989486 0.529567 -0.216073 -0.054962
4 3s 53.918200 0.005310 -0.000230 -0.000589 0.000189 0.000023
5 3s 15.193700 -0.000257 -0.135846 -0.114905 0.016662 0.000108
6 3s 8.447600 0.000011 -0.005741 -0.852057 0.582808 0.170032
7 4s 24.030700 0.001012 -0.128482 0.177528 -0.077501 -0.019908
8 4s 5.348900 -0.000003 0.000911 -0.013016 -0.640499 -0.220526
9 4s 3.675700 0.000004 -0.000339 0.001006 -0.558426 -0.127369
10 5s 14.120400 -0.000011 0.010992 -0.200850 0.048669 0.006109
11 5s 2.410200 -0.000001 0.000115 -0.000429 -0.015715 0.305203
12 5s 1.527900 0.000000 -0.000061 0.000185 0.002098 0.560859
13 5s 0.988400 0.000000 0.000021 -0.000060 -0.000493 0.290453
ORB.ENERGY,a.u. -758.043040 -109.069778 -20.131826 -3.152181 -0.231268
NORM 0.999999 1.000001 1.000000 1.000001 0.999999
< R > 0.035440 0.154384 0.424391 1.091530 3.684642
< R2 > 0.001681 0.028030 0.205872 1.347033 15.641466
< 1/R > 42.484884 9.621440 3.368888 1.229586 0.341743
< 1/R**2 > 3624.004499 376.574650 69.468081 11.548927 0.824229
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 52.982100 0.001500 0.013626 0.008186
2 2p 21.048600 0.860433 -0.519116 -0.224913
3 3p 43.857800 -0.007648 0.044111 0.025642
4 3p 17.364600 0.198804 -0.083868 -0.018115
5 3p 10.114100 0.005092 0.609595 0.220385
6 3p 7.607300 -0.000539 0.519096 0.324748
7 4p 35.327400 -0.025053 0.058553 0.033083
8 4p 5.179900 0.000013 0.010590 -0.526097
9 4p 3.452200 -0.000037 -0.000366 -0.591749
10 4p 2.223600 0.000003 0.000153 -0.075879
ORB.ENERGY,a.u. -100.406084 -16.699570 -2.041209
NORM 1.000002 0.999999 0.999999
< R > 0.132554 0.419294 1.193029
< R2 > 0.021411 0.204040 1.628437
< 1/R > 9.585277 3.270176 1.113714
< 1/R**2 > 124.692806 22.778643 3.540531
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 23.517500 0.014099 0.003718
2 3d 13.045300 0.416170 0.123034
3 3d 6.261300 0.304613 0.197914
4 3d 3.722700 0.007879 -0.464963
5 4d 10.055500 0.351461 0.084609
6 4d 2.808600 -0.000165 -0.463260
7 4d 1.832700 0.000023 -0.271624
8 4d 1.245800 0.000002 -0.041969
ORB.ENERGY,a.u. -10.444631 -0.543944
NORM 1.000000 0.999998
< R > 0.397211 1.620233
< R2 > 0.188595 3.142833
< 1/R > 3.083492 0.814478
< 1/R**2 > 12.022884 1.241283

Total Energy= -4208.13806532 a.u.

Kinetic Energy= 4204.78745029 a.u.

Potential Energy= -8412.92551561 a.u.

Virial Ratio = -2.00079686

***** TESTING *****

1.0 - <1s 1s> = 0.1067E-05

1.0 - <2s 2s> = -0.5310E-06

1.0 - <3s 3s> = 0.2759E-06

1.0 - <4s 4s> = -0.5650E-06

1.0 - <5s 5s> = 0.1135E-05

1.0 - <2p 2p> = -0.2462E-05

1.0 - <3p 3p> = 0.5781E-06

1.0 - <4p 4p> = 0.1148E-05

1.0 - <3d 3d> = 0.1400E-07

1.0 - <4d 4d> = 0.1577E-05

<1s 2s> = -0.5270E-06

<1s 3s> = 0.4850E-07

<2s 3s> = 0.3061E-06

<1s 4s> = 0.4580E-06

<2s 4s> = -0.5756E-06

<3s 4s> = 0.4222E-07

<1s 5s> = 0.2511E-06

<2s 5s> = -0.1031E-05

<3s 5s> = -0.1161E-05

<4s 5s> = 0.4281E-06

<2p 3p> = 0.1058E-05

<2p 4p> = -0.4827E-06

<3p 4p> = -0.2898E-06

<3d 4d> = -0.7973E-06

RETURN