(1s 2 2s 2 2p 1 3d 1 ) 1 D Mg 6+
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 | 2.456389 | 1.10866961 |
| 2 | 3d | 5.394204 | .03782410 |
| 3 | 4d | 2.869987 | -.13398697 |
| 4 | 5d | 16.205951 | -.00029001 |
| 5 | 4d | 42.018954 | .00000694 |
| ORB.ENERGY,a.u. | -2.885600 | ||
| NORM | 1.000000 | < R > | 1.379570 | < R2 > | 2.197505 | < 1/R > | .857712 | < 1/R**2 > | .900239 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.637838 | 1.08506061 |
| 2 | 3p | 5.838094 | -.11445636 |
| 3 | 2p | 10.705466 | .02481615 |
| 4 | 5p | 12.731824 | .00570129 |
| 5 | 4p | 25.194354 | -.00060293 |
| 6 | 5p | 4.405204 | .01149463 |
| 7 | 5p | 78.893204 | -.00001226 |
| ORB.ENERGY,a.u. | -8.993400 | ||
| NORM | 1.000000 | < R > | .527620 | < R2 > | .338803 | < 1/R > | 2.410179 | < 1/R**2 > | 7.916196 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.549258 | .34468643 |
| 2 | 2s | 4.249435 | -.79651688 |
| 3 | 3s | 6.450080 | -.27562397 |
| 4 | 4s | 22.836660 | .00141512 |
| 5 | 5s | 12.624047 | -.01453826 |
| 6 | 5s | 4.864778 | .01659371 |
| ORB.ENERGY,a.u. | -9.202500 | ||
| NORM | 1.000000 | < R > | .594808 | < R2 > | .415070 | < 1/R > | 2.451480 | < 1/R**2 > | 24.356947 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.195281 | .92218566 |
| 2 | 1s | 17.368047 | .07959270 |
| 3 | 2s | 9.928645 | .01679406 |
| 4 | 3s | 12.577624 | -.01585198 |
| 5 | 4s | 62.955957 | -.00006019 |
| 6 | 5s | 27.839369 | .00109834 |
| 7 | 4s | 6.050184 | .00011334 |
| ORB.ENERGY,a.u. | -56.187000 |
| NORM | 1.000000 | < R > | .129614 | < R2 > | .022530 | < 1/R > | 11.652251 | < 1/R**2 > | 273.802519 |
Total Energy= -174.56552012 a.u.
Kinetic Energy= 174.61842508 a.u.
Potential Energy= -349.18394519 a.u.
Virial Ratio = -1.99969703