(1s 2 2s 2 2p 6 3s 1 4d 1 ) 1 D Mg 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1242.
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 | .253026 | 1.98272310 |
| 2 | 4d | .245854 | -2.53470743 |
| 3 | 5d | 1.044522 | -.00951183 |
| 4 | 4d | 2.292890 | .00447233 |
| 5 | 3d | 3.936035 | .00111727 |
| 6 | 5d | .228031 | .05087199 |
| ORB.ENERGY,a.u. | -.030976 | ||
| NORM | .999998 | < R > | 21.216156 | < R2 > | 514.186330 | < 1/R > | .061832 | < 1/R**2 > | .006155 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | .338231 | .00257521 |
| 2 | 1s | 4.276987 | .17220060 |
| 3 | 1s | 13.218677 | .01642032 |
| 4 | 2s | 4.948297 | -.34501101 |
| 5 | 3s | 1.171184 | .80306034 |
| 6 | 4s | 1.994385 | .22833682 |
| 7 | 5s | 5.397101 | -.05451062 |
| 8 | 4s | 41.693137 | -.00006960 |
| 9 | 3s | 22.932581 | .00019254 |
| ORB.ENERGY,a.u. | -.243170 | ||
| NORM | 1.000000 | < R > | 2.839268 | < R2 > | 9.241791 | < 1/R > | .455531 | < 1/R**2 > | 1.074195 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.303761 | .57444723 |
| 2 | 3p | 4.154279 | .36145543 |
| 3 | 4p | 3.842245 | .13397504 |
| 4 | 5p | 3.255594 | .04983957 |
| 5 | 2p | 12.057485 | .01557094 |
| 6 | 5p | 9.584585 | -.01354714 |
| 7 | 4p | 50.081441 | .00001691 |
| 8 | 3p | 1.647650 | .00342749 |
| ORB.ENERGY,a.u. | -2.072600 | ||
| NORM | 1.000000 | < R > | .683627 | < R2 > | .594535 | < 1/R > | 1.953981 | < 1/R**2 > | 5.479885 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.367716 | .30372189 |
| 2 | 2s | 4.712254 | -.74624508 |
| 3 | 3s | 3.811993 | -.32886613 |
| 4 | 4s | 14.998011 | .02205406 |
| 5 | 3s | 22.613692 | .01087797 |
| 6 | 2s | 2.508398 | -.05461403 |
| 7 | 5s | 23.913789 | .00379065 |
| 8 | 5s | 1.374299 | -.00031846 |
| 9 | 2s | 35.249960 | .00106548 |
| ORB.ENERGY,a.u. | -3.594900 | ||
| NORM | 1.000000 | < R > | .690583 | < R2 > | .571570 | < 1/R > | 2.107139 | < 1/R**2 > | 18.371434 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.601798 | 1.01578580 |
| 2 | 2s | 17.845605 | -.02479158 |
| 3 | 3s | 7.501989 | .02082966 |
| 4 | 4s | 18.437207 | -.00522834 |
| 5 | 3s | 13.249595 | .00742001 |
| 6 | 2s | 33.006905 | .00090549 |
| 7 | 5s | 9.405438 | -.00879544 |
| 8 | 4s | 3.782890 | .00013137 |
| 9 | 5s | 58.946707 | .00000326 |
| ORB.ENERGY,a.u. | -48.182000 |
| NORM | 1.000000 | < R > | .130595 | < R2 > | .022957 | < 1/R > | 11.597902 | < 1/R**2 > | 271.845659 |
Total Energy= -199.40694267 a.u.
Kinetic Energy= 199.40278173 a.u.
Potential Energy= -398.80972440 a.u.
Virial Ratio = -2.00002087