(1s 2 2s 2 2p 2 ) 1 D S 10+
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 | 6.479127 | 1.10200002 |
| 2 | 3p | 8.451526 | -.12354462 |
| 3 | 2p | 14.005491 | .01924733 |
| 4 | 5p | 16.350672 | .00333708 |
| 5 | 4p | 31.796110 | -.00081349 |
| 6 | 5p | 6.334626 | .01135753 |
| 7 | 5p | 96.961357 | -.00001949 |
| 8 | 4p | 5.292387 | -.00406521 |
| ORB.ENERGY,a.u. | -18.288000 | ||
| NORM | 1.000000 | < R > | .379821 | < R2 > | .175237 | < 1/R > | 3.341868 | < 1/R**2 > | 15.184845 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.564557 | .37918356 |
| 2 | 2s | 6.222943 | -.82722254 |
| 3 | 3s | 7.999114 | -.28734680 |
| 4 | 4s | 29.637160 | .00117403 |
| 5 | 5s | 17.476212 | -.00774189 |
| 6 | 5s | 10.069246 | .02700372 |
| ORB.ENERGY,a.u. | -19.943000 | ||
| NORM | 1.000000 | < R > | .432940 | < R2 > | .219640 | < 1/R > | 3.387266 | < 1/R**2 > | 46.551955 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.180581 | .93324796 |
| 2 | 1s | 23.361901 | .06418680 |
| 3 | 2s | 13.806252 | .01944829 |
| 4 | 3s | 17.758032 | -.01380679 |
| 5 | 4s | 85.579864 | -.00004304 |
| 6 | 5s | 37.360106 | .00085861 |
| 7 | 5s | 11.178004 | .00027986 |
| ORB.ENERGY,a.u. | -106.510000 |
| NORM | 1.000000 | < R > | .096554 | < R2 > | .012496 | < 1/R > | 15.627192 | < 1/R**2 > | 491.762085 |
Total Energy= -334.92806743 a.u.
Kinetic Energy= 334.65417656 a.u.
Potential Energy= -669.58224398 a.u.
Virial Ratio = -2.00081843