(1s 2 2s 2 2p 1 5d 1 ) 3 D Mg 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3252.
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 | 5d- electron | |
| 1 | 3d | 1.832126 | 1.42644964 |
| 2 | 4d | 1.518898 | -4.12632848 |
| 3 | 5d | 1.395003 | 3.39206406 |
| 4 | 3d | 4.351910 | .04104339 |
| 5 | 5d | 1.071038 | -.01791859 |
| 6 | 5d | 6.673048 | -.00702331 |
| 7 | 4d | 21.659320 | .00008157 |
| 8 | 3d | 30.461276 | .00001052 |
| ORB.ENERGY,a.u. | -1.004000 | ||
| NORM | .999998 | < R > | 4.797467 | < R2 > | 26.142221 | < 1/R > | .291126 | < 1/R**2 > | .176701 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.671562 | 1.08157945 |
| 2 | 3p | 5.825260 | -.10479523 |
| 3 | 2p | 11.103298 | .02232813 |
| 4 | 5p | 13.487742 | .00470681 |
| 5 | 4p | 25.879906 | -.00037806 |
| 6 | 5p | 4.445035 | .00504778 |
| 7 | 5p | 81.745181 | -.00000631 |
| ORB.ENERGY,a.u. | -9.470700 | ||
| NORM | 1.000000 | < R > | .522263 | < R2 > | .331109 | < 1/R > | 2.429120 | < 1/R**2 > | 8.023716 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.531916 | .34693356 |
| 2 | 2s | 4.271834 | -.79872081 |
| 3 | 3s | 6.412477 | -.27692367 |
| 4 | 4s | 22.904379 | .00141972 |
| 5 | 5s | 12.612167 | -.01470331 |
| 6 | 5s | 4.816601 | .02146982 |
| ORB.ENERGY,a.u. | -9.202500 | ||
| NORM | 1.000000 | < R > | .592187 | < R2 > | .410926 | < 1/R > | 2.461595 | < 1/R**2 > | 24.540679 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.197176 | .92306212 |
| 2 | 1s | 17.428369 | .07859063 |
| 3 | 2s | 10.106164 | .01686795 |
| 4 | 3s | 12.743496 | -.01582578 |
| 5 | 4s | 63.818658 | -.00005752 |
| 6 | 5s | 27.817899 | .00114130 |
| 7 | 5s | 7.643636 | .00012952 |
| ORB.ENERGY,a.u. | -56.187000 |
| NORM | 1.000000 | < R > | .129620 | < R2 > | .022532 | < 1/R > | 11.651884 | < 1/R**2 > | 273.788248 |
Total Energy= -172.73929330 a.u.
Kinetic Energy= 172.73668822 a.u.
Potential Energy= -345.47598152 a.u.
Virial Ratio = -2.00001508