(1s 2 2s 2 2p 5 3d 1 ) 1 F S 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1332.
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 | 2.506244 | 1.15931847 |
| 2 | 3d | 7.092178 | .02968175 |
| 3 | 4d | 3.232433 | -.18340997 |
| 4 | 5d | 3.480680 | .00495145 |
| 5 | 4d | 46.479160 | .00000843 |
| 6 | 5d | 1.981260 | .01297528 |
| 7 | 5d | 1.691072 | -.00414426 |
| ORB.ENERGY,a.u. | -2.851700 | ||
| NORM | 1.000000 | < R > | 1.388078 | < R2 > | 2.230402 | < 1/R > | .857446 | < 1/R**2 > | .910783 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.289257 | 1.21743202 |
| 2 | 3p | 6.166548 | -.29804611 |
| 3 | 2p | 12.042513 | .07672146 |
| 4 | 4p | 14.532144 | .01284623 |
| 5 | 5p | 3.868531 | .00098465 |
| 6 | 5p | 86.179151 | .00001316 |
| ORB.ENERGY,a.u. | -11.069000 | ||
| NORM | 1.000000 | < R > | .420994 | < R2 > | .218547 | < 1/R > | 3.066554 | < 1/R**2 > | 13.025276 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.853635 | .38293003 |
| 2 | 2s | 6.667682 | -.83837970 |
| 3 | 3s | 5.944487 | -.30445335 |
| 4 | 4s | 17.789851 | .00416525 |
| 5 | 3s | 17.823392 | .00693130 |
| 6 | 5s | 33.313615 | .00097999 |
| 7 | 5s | 5.440722 | -.00481849 |
| 8 | 4s | 40.037322 | .00023253 |
| ORB.ENERGY,a.u. | -12.649000 | ||
| NORM | 1.000000 | < R > | .463416 | < R2 > | .253655 | < 1/R > | 3.155282 | < 1/R**2 > | 40.836351 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.178895 | .92259745 |
| 2 | 1s | 22.236597 | .07365803 |
| 3 | 2s | 9.344433 | .02082851 |
| 4 | 3s | 11.629721 | -.02137968 |
| 5 | 4s | 14.471257 | .01062325 |
| 6 | 5s | 38.528626 | .00077535 |
| 7 | 4s | 88.416632 | -.00003214 |
| ORB.ENERGY,a.u. | -95.404000 |
| NORM | 1.000000 | < R > | .097009 | < R2 > | .012641 | < 1/R > | 15.580837 | < 1/R**2 > | 489.507712 |
Total Energy= -380.14801283 a.u.
Kinetic Energy= 380.13641791 a.u.
Potential Energy= -760.28443074 a.u.
Virial Ratio = -2.00003050