(1s1s) 1 S Z= 8 O 6+
Table 1. Novikov N.V. // Wave Function Value Database http://cdfe.sinp.msu.ru/services/wftables/
| j | R n1,l1 (α1,r) | R n2,l2 (α2,r) | g | ||
| n1 l1 | α1 | n2 l2 | α2 | ||
| 1 | 1s | 6.7257 | 1s | 8.6053 | 0.7193171268423504E+00 |
| 2 | 1s | 9.4286 | 4s | 61.7854 | 0.1891804043595381E-02 |
| 3 | 1s | 14.6928 | 2s | 18.2598 | -0.8085124505708018E-02 |
| 4 | 2s | 69.4092 | 4s | 68.3621 | 0.1136521060410914E-02 |
| 5 | 1s | 11.1837 | 3s | 22.0751 | -0.8200215246002795E-02 |
| 6 | 1s | 9.7952 | 2s | 25.4988 | 0.1167451696865135E-01 |
| 7 | 2s | 46.9920 | 3s | 32.6604 | -0.1280384485779384E-02 |
| 8 | 3s | 69.9574 | 4s | 59.0605 | -0.2136371866721781E-02 |
| 9 | 4s | 81.8878 | 5s | 84.4859 | -0.7121239555739269E-03 |
| 10 | 2p | 20.4964 | 2p | 20.4964 | 0.1869505212663269E-01 |
| 11 | 2p | 41.6702 | 3p | 44.4612 | 0.3251313413327424E-02 |
| 12 | 4p | 62.4365 | 4p | 62.4365 | 0.1280384485779384E-02 |
| 13 | 2p | 24.5672 | 4p | 55.5092 | -0.2344973833506062E-02 |
| 14 | 3p | 108.5883 | 4p | 105.8128 | 0.3164995358106342E-03 |
| 15 | 3d | 53.9929 | 3d | 53.9929 | -0.3078677302885260E-02 |
| 16 | 4d | 82.8251 | 4d | 82.8251 | -0.1424247911147854E-02 |
| 17 | 5d | 114.2856 | 5d | 114.2856 | -0.5179083313264923E-03 |
| 18 | 3d | 27.2975 | 5d | 75.3525 | -0.4819424749843748E-03 |
| 19 | 4f | 89.9654 | 4f | 89.9654 | 0.1194066430558302E-02 |
| 20 | 5f | 117.5952 | 5f | 117.5952 | 0.5970332152791508E-03 |
| 21 | 5g | 131.3359 | 5g | 131.3359 | -0.5610673589370333E-03 |
Energy= -59.15574093 a.u.
Table 2. Clementi E., Roetti C.// At. Data Nucl. Data Tables 14, 177, (1974)
Ψ( r 1 , r 2 ) = F( r 1 ) F( r 2 ) ; F( r ) = Σ j C j φ 1s ( α j , r )
| j | R n,l (α,r) | C | |
| n l | α | ||
| 1 | 1s | 7.45601 | 0.96175 |
| 2 | 1s | 13.66210 | 0.04445 |
| 3 | 1s | 22.59050 | -0.00121 |
Energy= -59.111140 a.u.
Table 3 Hart J.F., Herzberg G. // Phys. Rev. 106, 79, (1957)
Ψ( r , L,M,S) = N exp ( -0.5 ks) [ 1 + a 1 u + a 2 t 2 + a 3 s + a 4 s 2 + a 5 u 2 + a 6 su + a 7 t 2 u + a 8 u 3 + a 9 t 2 u 2 + a 10 t 2 s + a 11 s 3 + a 12 t 2 u 4 + a 13 u 4 + a 14 u 5 + a 15 t 2 u 3 + a 16 t 2 s 2 + a 17 s 4 + a 18 t 2 su + a 19 t 4 ]
s= r 1 + r 2 t= r 1 - r 2 u= r 12
| k | 17.60 |
| a 1 | 0.440607752 |
| a 2 | 0.868595114 |
| a 3 | 0.846501253 |
| a 4 | 0.663489753 |
| a 5 | -0.948511149 |
| a 6 | 0.601062578 |
| a 7 | -2.85014508 |
| a 8 | 1.17774341 |
| a 9 | 4.99873341 |
| a 10 | 0.807402893 |
| a 11 | -0.0818249736 |
| a 12 | 0.923021496 |
| a 13 | -1.07667975 |
| a 14 | 0.386667222 |
| a 15 | -3.16354776 |
| a 16 | 0.553211466 |
| a 17 | 0.227659768 |
| a 18 | -1.36483720 |
| a 19 | -0.185285535 |
| N | 141.298776 |
Energy= -59.156581537 a.u.