(1s 2 2s 2 2p 2 3d 1 ) 4 D Mg 5+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4232.
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 | 2.105686 | 1.12990314 |
| 2 | 3d | 4.987185 | .05218095 |
| 3 | 4d | 2.501939 | -.16143439 |
| 4 | 5d | 41.917867 | .00001370 |
| 5 | 4d | 12.685225 | -.00027954 |
| ORB.ENERGY,a.u. | -2.105500 | ||
| NORM | 1.000000 | < R > | 1.598268 | < R2 > | 2.962502 | < 1/R > | .745690 | < 1/R**2 > | .688219 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.152739 | 1.26010684 |
| 2 | 3p | 4.793406 | -.30302381 |
| 3 | 2p | 10.965030 | .03129925 |
| 4 | 4p | 12.737397 | .01269948 |
| 5 | 5p | 18.215146 | -.00215185 |
| 6 | 5p | 2.946235 | .00168337 |
| 7 | 4p | 49.867437 | .00004851 |
| ORB.ENERGY,a.u. | -7.489700 | ||
| NORM | 1.000000 | < R > | .549106 | < R2 > | .368931 | < 1/R > | 2.329658 | < 1/R**2 > | 7.444792 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 9.758632 | .37567115 |
| 2 | 2s | 4.919394 | -.82928620 |
| 3 | 3s | 5.052227 | -.27072391 |
| 4 | 4s | 19.285346 | .00266268 |
| 5 | 3s | 11.860537 | .01644871 |
| 6 | 5s | 4.945929 | -.04278790 |
| 7 | 5s | 2.964870 | -.00039573 |
| ORB.ENERGY,a.u. | -7.296200 | ||
| NORM | 1.000000 | < R > | .612252 | < R2 > | .441070 | < 1/R > | 2.377820 | < 1/R**2 > | 23.013037 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.157037 | .91173471 |
| 2 | 1s | 17.176059 | .08816755 |
| 3 | 2s | 10.314106 | .01903698 |
| 4 | 3s | 13.082786 | -.01555831 |
| 5 | 5s | 28.490405 | .00121218 |
| 6 | 4s | 69.176987 | -.00004016 |
| 7 | 5s | 8.877485 | .00064655 |
| ORB.ENERGY,a.u. | -53.739000 |
| NORM | 1.000000 | < R > | .129909 | < R2 > | .022656 | < 1/R > | 11.635452 | < 1/R**2 > | 273.192543 |
Total Energy= -182.09222325 a.u.
Kinetic Energy= 182.10543035 a.u.
Potential Energy= -364.19765360 a.u.
Virial Ratio = -1.99992748