(1s 2 2s 2 2p 1 3d 1 ) 1 D O 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1232.
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 | 1.093382 | .87670101 |
| 2 | 3d | 2.763171 | .06188688 |
| 3 | 4d | 1.012874 | .06994713 |
| 4 | 5d | 2.467468 | .03434976 |
| 5 | 4d | 6.206256 | -.00051447 |
| 6 | 5d | 29.088919 | .00001240 |
| ORB.ENERGY,a.u. | -.535690 | ||
| NORM | 1.000000 | < R > | 3.149598 | < R2 > | 11.512836 | < 1/R > | .379111 | < 1/R**2 > | .178714 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.552053 | .85545374 |
| 2 | 2p | 4.237291 | .16054165 |
| 3 | 2p | 9.329969 | .00809757 |
| 4 | 3p | 3.354493 | -.01007742 |
| 5 | 4p | 2.113251 | .01947295 |
| 6 | 4p | 13.294332 | -.00061673 |
| 7 | 5p | .941429 | .00026376 |
| ORB.ENERGY,a.u. | -2.451600 | ||
| NORM | 1.000000 | < R > | .919529 | < R2 > | 1.038918 | < 1/R > | 1.398978 | < 1/R**2 > | 2.706492 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.296156 | .28689259 |
| 2 | 2s | 2.407284 | -.76572195 |
| 3 | 3s | 4.073014 | -.28495460 |
| 4 | 4s | 15.777923 | .00145057 |
| 5 | 5s | 8.240408 | -.02245727 |
| 6 | 5s | 2.886541 | .03078672 |
| 7 | 3s | 1.392038 | -.00058240 |
| ORB.ENERGY,a.u. | -3.121400 | ||
| NORM | 1.000000 | < R > | .986313 | < R2 > | 1.147559 | < 1/R > | 1.457337 | < 1/R**2 > | 8.603901 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.355710 | .73318869 |
| 2 | 1s | 10.723298 | .19846246 |
| 3 | 1s | 3.560180 | .00382060 |
| 4 | 2s | 7.717944 | .09872025 |
| 5 | 3s | 8.678396 | -.02314310 |
| 6 | 4s | 14.546378 | .00527858 |
| 7 | 5s | 28.212203 | .00015136 |
| ORB.ENERGY,a.u. | -23.032000 |
| NORM | 1.000000 | < R > | .197779 | < R2 > | .052596 | < 1/R > | 7.660747 | < 1/R**2 > | 118.815164 |
Total Energy= -71.61454792 a.u.
Kinetic Energy= 71.63043159 a.u.
Potential Energy= -143.24497951 a.u.
Virial Ratio = -1.99977826