(1s 2 2s 2 2p 1 3p 1 ) 3 S Ne 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3031.
N.V.Novikov // Wave Function Value Database;
http://cdfe.sinp.msu.ru/services/wftables/
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 2.814092 | .54927655 |
| 2 | 2p | 6.820379 | .05886384 |
| 3 | 3p | 1.851635 | -1.23404317 |
| 4 | 4p | 8.592414 | .01461442 |
| 5 | 5p | 4.969259 | -.03498648 |
| 6 | 3p | 24.050627 | .00003789 |
| ORB.ENERGY,a.u. | -1.676300 | ||
| NORM | 1.000000 | < R > | 2.071104 | < R2 > | 4.888206 | < 1/R > | .643912 | < 1/R**2 > | .864140 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.626449 | .85505924 |
| 2 | 2p | 5.427028 | .14019035 |
| 3 | 2p | 11.009584 | .01024808 |
| 4 | 3p | 1.444997 | -.00012910 |
| 5 | 4p | 3.153090 | .01907690 |
| 6 | 4p | 18.607806 | -.00062837 |
| ORB.ENERGY,a.u. | -1.676300 | ||
| NORM | 1.000000 | < R > | .659070 | < R2 > | .529546 | < 1/R > | 1.933093 | < 1/R**2 > | 5.105486 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 8.838046 | .32502146 |
| 2 | 2s | 3.403026 | -.80178515 |
| 3 | 3s | 5.087535 | -.28140605 |
| 4 | 4s | 17.474317 | .00338198 |
| 5 | 5s | 9.553730 | -.01515540 |
| 6 | 5s | 7.332921 | .01467483 |
| 7 | 4s | 35.678285 | .00008323 |
| 8 | 4s | 3.901334 | .02122798 |
| 9 | 3s | 1.244430 | -.00021079 |
| ORB.ENERGY,a.u. | -6.198000 | ||
| NORM | 1.000000 | < R > | .742632 | < R2 > | .648145 | < 1/R > | 1.951639 | < 1/R**2 > | 15.447050 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 9.269623 | .89072717 |
| 2 | 1s | 13.733713 | .10396446 |
| 3 | 1s | 9.827153 | .00135812 |
| 4 | 2s | 7.450795 | .01536440 |
| 5 | 3s | 9.826355 | -.00791473 |
| 6 | 4s | 18.021674 | .00343073 |
| 7 | 5s | 9.125153 | -.00043354 |
| 8 | 5s | 29.641366 | .00030154 |
| ORB.ENERGY,a.u. | -38.512000 |
| NORM | 1.000000 | < R > | .156695 | < R2 > | .032969 | < 1/R > | 9.652511 | < 1/R**2 > | 188.213744 |
Total Energy= -117.58100472 a.u.
Kinetic Energy= 117.58675872 a.u.
Potential Energy= -235.16776344 a.u.
Virial Ratio = -1.99995107