(1s 2 2s 2 2p 6 3s 1 3d 1 ) 1 D Mg 0
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 | 2.047639 | .01081458 |
| 2 | 4d | 2.861920 | -.00439558 |
| 3 | 5d | 1.126862 | -.01160988 |
| 4 | 3d | .808251 | .00098943 |
| 5 | 4d | 10.405109 | .00004949 |
| 6 | 3d | .326110 | 1.02830943 |
| 7 | 4d | .299157 | -.02611569 |
| ORB.ENERGY,a.u. | -.054944 | ||
| NORM | 1.000000 | < R > | 10.680246 | < R2 > | 130.100481 | < 1/R > | .109096 | < 1/R**2 > | .014338 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | .216365 | -.00153883 |
| 2 | 1s | 4.266749 | .17251782 |
| 3 | 1s | 13.033346 | .01688998 |
| 4 | 2s | 4.951724 | -.34518305 |
| 5 | 3s | 1.170317 | .80391210 |
| 6 | 4s | 1.993561 | .23063985 |
| 7 | 5s | 5.410176 | -.05456034 |
| 8 | 4s | 45.088482 | -.00004360 |
| 9 | 2s | 32.686065 | -.00002556 |
| ORB.ENERGY,a.u. | -.243170 | ||
| NORM | 1.000000 | < R > | 2.836211 | < R2 > | 9.217524 | < 1/R > | .455925 | < 1/R**2 > | 1.076172 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.303778 | .57443870 |
| 2 | 3p | 4.154284 | .36146297 |
| 3 | 4p | 3.842192 | .13397839 |
| 4 | 5p | 3.255470 | .04984291 |
| 5 | 2p | 12.057427 | .01557109 |
| 6 | 5p | 9.584458 | -.01354687 |
| 7 | 4p | 50.080236 | .00001691 |
| 8 | 3p | 1.645305 | .00343264 |
| ORB.ENERGY,a.u. | -2.072600 | ||
| NORM | 1.000000 | < R > | .683635 | < R2 > | .594552 | < 1/R > | 1.953969 | < 1/R**2 > | 5.479836 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.367730 | .30372076 |
| 2 | 2s | 4.712251 | -.74624402 |
| 3 | 3s | 3.811988 | -.32886522 |
| 4 | 4s | 14.998391 | .02205349 |
| 5 | 3s | 22.613446 | .01087796 |
| 6 | 2s | 2.508300 | -.05461458 |
| 7 | 5s | 23.913438 | .00379015 |
| 8 | 5s | 1.388531 | -.00032645 |
| 9 | 2s | 35.247740 | .00106564 |
| ORB.ENERGY,a.u. | -3.594900 | ||
| NORM | 1.000000 | < R > | .690586 | < R2 > | .571577 | < 1/R > | 2.107135 | < 1/R**2 > | 18.371372 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.601798 | 1.01578582 |
| 2 | 2s | 17.845592 | -.02479160 |
| 3 | 3s | 7.502001 | .02082962 |
| 4 | 4s | 18.437147 | -.00522835 |
| 5 | 3s | 13.249585 | .00742002 |
| 6 | 2s | 33.006866 | .00090549 |
| 7 | 5s | 9.405465 | -.00879540 |
| 8 | 4s | 3.782559 | .00013135 |
| 9 | 5s | 58.932629 | .00000326 |
| ORB.ENERGY,a.u. | -48.182000 |
| NORM | 1.000000 | < R > | .130595 | < R2 > | .022957 | < 1/R > | 11.597902 | < 1/R**2 > | 271.845671 |
Total Energy= -199.43478207 a.u.
Kinetic Energy= 199.42675484 a.u.
Potential Energy= -398.86153691 a.u.
Virial Ratio = -2.00004025