(1s 2 2s 2 2p 2 ) 1 D O 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1221.
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 | 2.343628 | .81954021 |
| 2 | 2p | 4.123530 | .18884224 |
| 3 | 2p | 8.913263 | .00870713 |
| 4 | 3p | 3.184220 | -.01499742 |
| 5 | 4p | 2.222672 | .04736352 |
| 6 | 4p | 14.451959 | -.00058850 |
| ORB.ENERGY,a.u. | -1.902300 | ||
| NORM | 1.000000 | < R > | .998875 | < R2 > | 1.239333 | < 1/R > | 1.305723 | < 1/R**2 > | 2.395776 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.316456 | .27214413 |
| 2 | 2s | 2.381608 | -.73474173 |
| 3 | 3s | 4.377258 | -.27034735 |
| 4 | 4s | 2.488686 | -.01375972 |
| 5 | 5s | 9.313090 | -.01086693 |
| 6 | 5s | 3.955347 | -.05275750 |
| 7 | 3s | 7.071524 | .02152097 |
| 8 | 4s | 2.835435 | .00426694 |
| 9 | 5s | 43.662778 | -.00004176 |
| ORB.ENERGY,a.u. | -3.121400 | ||
| NORM | 1.000000 | < R > | 1.032453 | < R2 > | 1.264654 | < 1/R > | 1.390461 | < 1/R**2 > | 7.866465 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.341133 | .73463835 |
| 2 | 1s | 10.750480 | .19732421 |
| 3 | 1s | 3.231694 | .00521909 |
| 4 | 2s | 7.710642 | .09820032 |
| 5 | 3s | 8.812156 | -.02322564 |
| 6 | 4s | 14.912779 | .00494527 |
| 7 | 5s | 77.296394 | -.00000882 |
| ORB.ENERGY,a.u. | -23.032000 |
| NORM | 1.000000 | < R > | .198194 | < R2 > | .052873 | < 1/R > | 7.650986 | < 1/R**2 > | 118.585549 |
Total Energy= -73.09928013 a.u.
Kinetic Energy= 72.99728581 a.u.
Potential Energy= -146.09656594 a.u.
Virial Ratio = -2.00139723