(1s 2 2s 2 2p 6 ) 1 S S 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1021.
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 | 2p- electron | |
| 1 | 2p | 5.246447 | 1.20003296 |
| 2 | 3p | 6.375311 | -.27545836 |
| 3 | 2p | 12.042095 | .07312808 |
| 4 | 4p | 14.461633 | .01217355 |
| 5 | 5p | 5.160278 | .01023113 |
| 6 | 4p | 4.743325 | -.00128991 |
| 7 | 4p | 68.553746 | .00001529 |
| ORB.ENERGY,a.u. | -10.284000 | ||
| NORM | 1.000000 | < R > | .435802 | < R2 > | .235335 | < 1/R > | 2.979999 | < 1/R**2 > | 12.382798 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.927159 | .37167050 |
| 2 | 2s | 6.578892 | -.82853336 |
| 3 | 3s | 5.660953 | -.31653262 |
| 4 | 4s | 26.503272 | .00184309 |
| 5 | 3s | 15.908271 | .00904138 |
| 6 | 5s | 4.277692 | -.00835957 |
| 7 | 4s | 3.886028 | .01053410 |
| ORB.ENERGY,a.u. | -12.649000 | ||
| NORM | 1.000000 | < R > | .472940 | < R2 > | .264797 | < 1/R > | 3.089255 | < 1/R**2 > | 39.261296 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.180577 | .92450652 |
| 2 | 1s | 22.657135 | .07011707 |
| 3 | 2s | 11.846569 | .01986317 |
| 4 | 3s | 14.543568 | -.01608332 |
| 5 | 4s | 15.883776 | .00854586 |
| 6 | 5s | 38.280432 | .00053982 |
| 7 | 4s | 8.409452 | .00069967 |
| 8 | 3s | 52.521804 | -.00013091 |
| ORB.ENERGY,a.u. | -95.404000 |
| NORM | 1.000000 | < R > | .097122 | < R2 > | .012678 | < 1/R > | 15.569529 | < 1/R**2 > | 488.961615 |
Total Energy= -387.56460286 a.u.
Kinetic Energy= 387.56461487 a.u.
Potential Energy= -775.12921773 a.u.
Virial Ratio = -1.99999997