(1s 2 2s 2 2p 2 3d 1 ) 2 F O +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2332.
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 | 3d- electron | |
| 1 | 3d | .678864 | .98144738 |
| 2 | 3d | 2.781107 | .01103049 |
| 3 | 4d | 1.707502 | .00789176 |
| 4 | 5d | 4.143591 | -.00083812 |
| 5 | 5d | .702452 | .01383480 |
| 6 | 4d | 16.418299 | .00001607 |
| ORB.ENERGY,a.u. | -.224760 | ||
| NORM | 1.000000 | < R > | 5.154594 | < R2 > | 30.467190 | < 1/R > | .227770 | < 1/R**2 > | .063089 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.297432 | .78553520 |
| 2 | 2p | 3.925066 | .22467546 |
| 3 | 2p | 8.398335 | .01202717 |
| 4 | 3p | 1.597514 | .02275050 |
| 5 | 4p | .840739 | -.02053587 |
| 6 | 5p | 17.332773 | -.00065512 |
| 7 | 4p | 25.030384 | -.00010679 |
| 8 | 5p | .948096 | .01728847 |
| ORB.ENERGY,a.u. | -1.694400 | ||
| NORM | 1.000000 | < R > | .984286 | < R2 > | 1.198693 | < 1/R > | 1.319205 | < 1/R**2 > | 2.434403 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.673839 | .31173987 |
| 2 | 2s | 2.925217 | -.84623657 |
| 3 | 3s | 2.490696 | -.26830923 |
| 4 | 4s | 9.642227 | .01913755 |
| 5 | 3s | 11.389300 | .00689060 |
| 6 | 5s | 1.661737 | -.00069499 |
| 7 | 5s | 19.288034 | .00072420 |
| ORB.ENERGY,a.u. | -1.469000 | ||
| NORM | 1.000000 | < R > | 1.034604 | < R2 > | 1.270520 | < 1/R > | 1.387675 | < 1/R**2 > | 7.836752 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.339952 | .73695490 |
| 2 | 1s | 10.790430 | .19547665 |
| 3 | 1s | 2.215962 | .00410277 |
| 4 | 2s | 7.733774 | .09951206 |
| 5 | 3s | 8.867533 | -.02277542 |
| 6 | 4s | 15.077561 | .00462339 |
| 7 | 5s | 3.859809 | -.00081393 |
| ORB.ENERGY,a.u. | -20.744000 |
| NORM | 1.000000 | < R > | .198214 | < R2 > | .052886 | < 1/R > | 7.650508 | < 1/R**2 > | 118.574354 |
Total Energy= -73.32879795 a.u.
Kinetic Energy= 73.32496018 a.u.
Potential Energy= -146.65375813 a.u.
Virial Ratio = -2.00005234