(1s 2 2s 2 2p 3 3d 1 ) 3 D S 8+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
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 | 3.071137 | 1.06675019 |
| 2 | 3d | 8.066228 | .02224441 |
| 3 | 4d | 3.713663 | -.07789590 |
| 4 | 5d | 25.030982 | -.00010506 |
| ORB.ENERGY,a.u. | -4.600700 | ||
| NORM | 1.000000 | < R > | 1.122753 | < R2 > | 1.450318 | < 1/R > | 1.050075 | < 1/R**2 > | 1.345643 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.272358 | 1.29140559 |
| 2 | 3p | 8.189758 | -.38738090 |
| 3 | 4p | 10.360672 | .08699811 |
| 4 | 4p | 3.915568 | .00656858 |
| 5 | 5p | 19.811426 | .00406905 |
| 6 | 4p | 20.409197 | .00057814 |
| 7 | 5p | 3.748125 | -.00552023 |
| 8 | 3p | 2.649680 | .00314994 |
| ORB.ENERGY,a.u. | -15.220000 | ||
| NORM | 1.000000 | < R > | .390087 | < R2 > | .185399 | < 1/R > | 3.264840 | < 1/R**2 > | 14.547562 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.654297 | .40994327 |
| 2 | 2s | 6.880554 | -.86144597 |
| 3 | 3s | 6.587236 | -.28933211 |
| 4 | 4s | 26.861856 | .00193789 |
| 5 | 3s | 14.992781 | .01573094 |
| 6 | 5s | 6.448133 | -.01362561 |
| ORB.ENERGY,a.u. | -15.605000 | ||
| NORM | 1.000000 | < R > | .443972 | < R2 > | .231663 | < 1/R > | 3.299404 | < 1/R**2 > | 44.353584 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.176707 | .93716069 |
| 2 | 1s | 23.607240 | .06078680 |
| 3 | 2s | 13.677409 | .01848337 |
| 4 | 3s | 19.157454 | -.01478213 |
| 5 | 4s | 29.419535 | .00271675 |
| 6 | 5s | 55.012582 | .00008567 |
| 7 | 5s | 11.533258 | .00058165 |
| ORB.ENERGY,a.u. | -100.270000 |
| NORM | 1.000000 | < R > | .096733 | < R2 > | .012552 | < 1/R > | 15.608776 | < 1/R**2 > | 490.863619 |
Total Energy= -356.10611012 a.u.
Kinetic Energy= 356.00485181 a.u.
Potential Energy= -712.11096192 a.u.
Virial Ratio = -2.00028443