(1s 2 2s 2 2p 6 3d 1 ) 2 D P 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | 1.473628 | 1.30666880 |
| 2 | 4d | 1.551424 | -.50610628 |
| 3 | 3d | 2.455203 | .37461517 |
| 4 | 4d | 3.001883 | -.17763702 |
| 5 | 5d | 5.129136 | -.02008970 |
| 6 | 3d | 7.156378 | .01059038 |
| 7 | 4d | 47.092928 | .00000433 |
| ORB.ENERGY,a.u. | -1.447300 | ||
| NORM | 1.000000 | < R > | 1.951009 | < R2 > | 4.410409 | < 1/R > | .611847 | < 1/R**2 > | .467401 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.152808 | .45523115 |
| 2 | 3p | 6.302280 | .49560018 |
| 3 | 4p | 5.046135 | .15821461 |
| 4 | 5p | 3.157243 | .01265364 |
| 5 | 2p | 17.798635 | .00426173 |
| 6 | 5p | 35.529044 | -.00016329 |
| 7 | 3p | 1.939981 | -.01909490 |
| 8 | 3p | 86.881837 | .00000259 |
| 9 | 5p | 2.210663 | .00621633 |
| ORB.ENERGY,a.u. | -7.355500 | ||
| NORM | 1.000000 | < R > | .479413 | < R2 > | .286194 | < 1/R > | 2.722899 | < 1/R**2 > | 10.393088 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.225701 | .35923003 |
| 2 | 2s | 5.981938 | -.84377148 |
| 3 | 3s | 5.094855 | -.28811419 |
| 4 | 4s | 20.531235 | .00353241 |
| 5 | 3s | 17.491811 | .00533492 |
| 6 | 4s | 3.400592 | -.00134253 |
| 7 | 5s | 40.928816 | .00019009 |
| ORB.ENERGY,a.u. | -9.481100 | ||
| NORM | 1.000000 | < R > | .514047 | < R2 > | .313603 | < 1/R > | 2.839472 | < 1/R**2 > | 33.218310 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.569825 | 1.01443925 |
| 2 | 2s | 20.410476 | -.02230698 |
| 3 | 3s | 10.641624 | .01915573 |
| 4 | 4s | 57.933925 | -.00051074 |
| 5 | 4s | 10.081385 | .00283028 |
| 6 | 5s | 73.280065 | .00018284 |
| 7 | 5s | 12.503713 | -.00811178 |
| 8 | 2s | 2.656202 | -.00009944 |
| 9 | 2s | 3.156571 | .00021840 |
| 10 | 3s | 117.752210 | -.00001105 |
| ORB.ENERGY,a.u. | -81.507000 |
| NORM | 1.000000 | < R > | .103783 | < R2 > | .014481 | < 1/R > | 14.575642 | < 1/R**2 > | 428.705678 |
Total Energy= -335.82154312 a.u.
Kinetic Energy= 335.81718566 a.u.
Potential Energy= -671.63872878 a.u.
Virial Ratio = -2.00001298