(1s 2 2s 2 2p 4 4d 1 ) 2 D S 7+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2242.
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 | 4d- electron | |
| 1 | 3d | 2.244284 | 1.45019567 |
| 2 | 4d | 2.006273 | -1.95946147 |
| 3 | 5d | 23.263059 | -.00008190 |
| 4 | 3d | 7.850883 | .01697388 |
| 5 | 4d | 5.218734 | .01945330 |
| ORB.ENERGY,a.u. | -2.036700 | ||
| NORM | 1.000000 | < R > | 2.563093 | < R2 > | 7.534443 | < 1/R > | .519400 | < 1/R**2 > | .445922 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.568264 | 1.15435825 |
| 2 | 3p | 6.341586 | -.23084777 |
| 3 | 2p | 12.222033 | .07198203 |
| 4 | 4p | 14.358541 | .01450810 |
| 5 | 5p | 2.993633 | .00047407 |
| 6 | 5p | 16.080454 | -.00064212 |
| 7 | 4p | 66.241009 | .00002032 |
| 8 | 4p | 4.743974 | -.00189354 |
| ORB.ENERGY,a.u. | -13.256000 | ||
| NORM | 1.000000 | < R > | .404733 | < R2 > | .200634 | < 1/R > | 3.166275 | < 1/R**2 > | 13.778374 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.765558 | .39622663 |
| 2 | 2s | 6.772029 | -.85135134 |
| 3 | 3s | 6.208050 | -.29961709 |
| 4 | 4s | 17.686660 | .00736600 |
| 5 | 3s | 19.685847 | .00698019 |
| 6 | 5s | 34.977076 | .00058846 |
| 7 | 5s | 5.132870 | -.00281238 |
| 8 | 4s | 3.509235 | .00087063 |
| 9 | 2s | 90.966889 | .00000522 |
| ORB.ENERGY,a.u. | -14.092000 | ||
| NORM | 1.000000 | < R > | .452735 | < R2 > | .241318 | < 1/R > | 3.231506 | < 1/R**2 > | 42.676808 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.164776 | .91812213 |
| 2 | 1s | 22.011398 | .07851646 |
| 3 | 2s | 9.673036 | .01987429 |
| 4 | 3s | 11.853564 | -.01990184 |
| 5 | 4s | 14.425068 | .00893430 |
| 6 | 5s | 38.914460 | .00083017 |
| 7 | 4s | 94.602606 | -.00002780 |
| ORB.ENERGY,a.u. | -97.764000 |
| NORM | 1.000000 | < R > | .096882 | < R2 > | .012600 | < 1/R > | 15.593545 | < 1/R**2 > | 490.122596 |
Total Energy= -367.34197109 a.u.
Kinetic Energy= 367.29850004 a.u.
Potential Energy= -734.64047113 a.u.
Virial Ratio = -2.00011835