(1s 2 2s 2 2p 6 4s 1 ) 2 S Mg +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2040.
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 | 4s- electron | |
| 1 | 1s | 10.023183 | .03836788 |
| 2 | 2s | 3.917745 | -.13530343 |
| 3 | 3s | 1.179038 | .67743519 |
| 4 | 4s | .742165 | -1.18237466 |
| 5 | 5s | 2.474589 | .05915349 |
| 6 | 5s | 12.273011 | -.00299739 |
| 7 | 2s | .447052 | -.06632922 |
| 8 | 3s | 51.395328 | -.00001070 |
| ORB.ENERGY,a.u. | -.231730 | ||
| NORM | 1.000000 | < R > | 6.525636 | < R2 > | 48.082515 | < 1/R > | .206692 | < 1/R**2 > | .300684 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.624958 | .49751614 |
| 2 | 3p | 4.238567 | .45624394 |
| 3 | 4p | 3.353622 | .14688262 |
| 4 | 5p | 2.736639 | .00608373 |
| 5 | 2p | 11.304457 | .01817607 |
| 6 | 5p | 14.730248 | .00272651 |
| 7 | 4p | 16.683092 | .00042549 |
| 8 | 3p | 37.963820 | .00001334 |
| 9 | 5p | 1.019318 | -.00018319 |
| ORB.ENERGY,a.u. | -2.461100 | ||
| NORM | 1.000000 | < R > | .681566 | < R2 > | .589901 | < 1/R > | 1.957532 | < 1/R**2 > | 5.495635 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.524264 | .29695885 |
| 2 | 2s | 4.687736 | -.76565537 |
| 3 | 3s | 3.758689 | -.35753271 |
| 4 | 4s | 14.890932 | .02550823 |
| 5 | 3s | 22.124460 | .01433497 |
| 6 | 4s | 2.458703 | -.01738480 |
| 7 | 5s | 23.432037 | .00436896 |
| 8 | 5s | 2.553061 | .00864953 |
| 9 | 2s | 33.566016 | .00161186 |
| ORB.ENERGY,a.u. | -3.955800 | ||
| NORM | 1.000000 | < R > | .690399 | < R2 > | .571031 | < 1/R > | 2.107204 | < 1/R**2 > | 18.370404 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.589248 | 1.01743303 |
| 2 | 2s | 16.672967 | -.02556354 |
| 3 | 3s | 7.767975 | .02480531 |
| 4 | 4s | 41.946121 | -.00028494 |
| 5 | 4s | 9.118637 | .00231352 |
| 6 | 5s | 9.853334 | -.01176156 |
| 7 | 2s | 100.323744 | .00000533 |
| 8 | 3s | 3.578095 | .00217573 |
| 9 | 2s | 3.080897 | -.00273776 |
| 10 | 5s | 92.121916 | -.00001112 |
| ORB.ENERGY,a.u. | -48.571000 |
| NORM | 1.000000 | < R > | .130597 | < R2 > | .022957 | < 1/R > | 11.597834 | < 1/R**2 > | 271.843866 |
Total Energy= -199.06232715 a.u.
Kinetic Energy= 199.06232773 a.u.
Potential Energy= -398.12465488 a.u.
Virial Ratio = -2.00000000