(1s 2 2s 2 2p 1 4d 1 ) 3 F Mg 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3342.
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 | 4d- electron | |
| 1 | 3d | 2.123573 | 1.14196461 |
| 2 | 4d | 1.764293 | -1.68646313 |
| 3 | 3d | 4.160134 | .05600255 |
| 4 | 5d | 34.030823 | .00002961 |
| 5 | 4d | 8.236379 | .00922833 |
| 6 | 5d | 18.342285 | .00039973 |
| 7 | 3d | 16.374350 | .00039129 |
| 8 | 5d | 1.504118 | .00800558 |
| ORB.ENERGY,a.u. | -1.597300 | ||
| NORM | .999999 | < R > | 2.853193 | < R2 > | 9.330677 | < 1/R > | .467471 | < 1/R**2 > | .365406 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.661494 | 1.08470515 |
| 2 | 3p | 5.694067 | -.11332516 |
| 3 | 2p | 11.414476 | .02070806 |
| 4 | 5p | 14.135172 | .00480414 |
| 5 | 5p | 2.553309 | -.00190702 |
| 6 | 4p | 4.452627 | .01283910 |
| 7 | 5p | 39.734795 | -.00006985 |
| ORB.ENERGY,a.u. | -9.321300 | ||
| NORM | 1.000000 | < R > | .523671 | < R2 > | .332917 | < 1/R > | 2.423454 | < 1/R**2 > | 7.990461 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.533583 | .34651710 |
| 2 | 2s | 4.269067 | -.79811649 |
| 3 | 3s | 6.420107 | -.27678887 |
| 4 | 4s | 22.669406 | .00148352 |
| 5 | 5s | 12.646875 | -.01434480 |
| 6 | 5s | 4.781736 | .02005374 |
| ORB.ENERGY,a.u. | -9.202500 | ||
| NORM | 1.000000 | < R > | .592748 | < R2 > | .411780 | < 1/R > | 2.459254 | < 1/R**2 > | 24.496976 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.197432 | .92309502 |
| 2 | 1s | 17.426664 | .07857360 |
| 3 | 2s | 10.090278 | .01685449 |
| 4 | 3s | 12.729897 | -.01582665 |
| 5 | 4s | 63.646554 | -.00005799 |
| 6 | 5s | 27.819068 | .00113536 |
| 7 | 5s | 7.639974 | .00013180 |
| ORB.ENERGY,a.u. | -56.187000 |
| NORM | 1.000000 | < R > | .129618 | < R2 > | .022532 | < 1/R > | 11.651982 | < 1/R**2 > | 273.792104 |
Total Energy= -173.31413575 a.u.
Kinetic Energy= 173.32999238 a.u.
Potential Energy= -346.64412813 a.u.
Virial Ratio = -1.99990852