(1s 2 2s 2 2p 2 5d 1 ) 4 D Mg 5+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4252.
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 | 1.530625 | 1.48633870 |
| 2 | 4d | 1.346319 | -3.90681812 |
| 3 | 5d | 1.202206 | 3.04528225 |
| 4 | 3d | 3.715876 | .08386699 |
| 5 | 5d | 5.665382 | -.01958984 |
| 6 | 4d | 16.171029 | .00022593 |
| 7 | 5d | .793866 | -.00425831 |
| 8 | 5d | 43.526389 | .00001847 |
| 9 | 3d | 47.742463 | .00000349 |
| ORB.ENERGY,a.u. | -.745770 | ||
| NORM | .999998 | < R > | 5.523442 | < R2 > | 34.682641 | < 1/R > | .255059 | < 1/R**2 > | .140132 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.353149 | 1.20853763 |
| 2 | 3p | 5.276147 | -.22966418 |
| 3 | 2p | 12.250776 | .01754358 |
| 4 | 4p | 14.062771 | .00753380 |
| 5 | 5p | 3.384693 | .00114632 |
| 6 | 5p | 19.664337 | -.00153530 |
| 7 | 3p | 31.454090 | .00011980 |
| 8 | 3p | 2.275518 | -.00113905 |
| ORB.ENERGY,a.u. | -8.001200 | ||
| NORM | 1.000000 | < R > | .545054 | < R2 > | .362390 | < 1/R > | 2.341219 | < 1/R**2 > | 7.504688 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 9.777894 | .37564141 |
| 2 | 2s | 4.907403 | -.82962698 |
| 3 | 3s | 5.087086 | -.27018864 |
| 4 | 4s | 19.203024 | .00270792 |
| 5 | 3s | 11.962932 | .01569208 |
| 6 | 5s | 5.045718 | -.03946938 |
| ORB.ENERGY,a.u. | -7.296200 | ||
| NORM | 1.000000 | < R > | .610184 | < R2 > | .437618 | < 1/R > | 2.384942 | < 1/R**2 > | 23.137313 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.156628 | .91173964 |
| 2 | 1s | 17.176688 | .08816803 |
| 3 | 2s | 10.304036 | .01904449 |
| 4 | 3s | 13.084266 | -.01555831 |
| 5 | 5s | 28.490866 | .00121212 |
| 6 | 4s | 69.226610 | -.00003980 |
| 7 | 5s | 8.931908 | .00063838 |
| ORB.ENERGY,a.u. | -53.739000 |
| NORM | 1.000000 | < R > | .129916 | < R2 > | .022658 | < 1/R > | 11.635049 | < 1/R**2 > | 273.177297 |
Total Energy= -180.74293903 a.u.
Kinetic Energy= 180.74550735 a.u.
Potential Energy= -361.48844637 a.u.
Virial Ratio = -1.99998579