(1s 2 2s 2 2p 6 3s 1 5d 1 ) 1 D Mg 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1252.
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 | .229387 | 2.22238102 |
| 2 | 4d | .204326 | -6.16101425 |
| 3 | 5d | .197492 | 4.67175622 |
| 4 | 3d | 1.854891 | .00411986 |
| 5 | 4d | .747232 | -.01421439 |
| 6 | 5d | 7.397940 | .00018391 |
| 7 | 3d | 6.925572 | .00010354 |
| ORB.ENERGY,a.u. | -.019861 | ||
| NORM | .999950 | < R > | 34.774166 | < R2 > | 1371.913653 | < 1/R > | .039719 | < 1/R**2 > | .003185 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | .381798 | .00423104 |
| 2 | 1s | 4.294406 | .17072059 |
| 3 | 1s | 13.204905 | .01650091 |
| 4 | 2s | 4.947749 | -.34374023 |
| 5 | 3s | 1.171357 | .80203407 |
| 6 | 4s | 1.993892 | .22780214 |
| 7 | 5s | 5.393660 | -.05447587 |
| 8 | 4s | 41.647801 | -.00006970 |
| 9 | 3s | 22.845506 | .00019521 |
| ORB.ENERGY,a.u. | -.243170 | ||
| NORM | 1.000000 | < R > | 2.840076 | < R2 > | 9.247892 | < 1/R > | .455415 | < 1/R**2 > | 1.073570 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.303753 | .57445090 |
| 2 | 3p | 4.154277 | .36145244 |
| 3 | 4p | 3.842259 | .13397354 |
| 4 | 5p | 3.255645 | .04983821 |
| 5 | 2p | 12.057524 | .01557084 |
| 6 | 5p | 9.584671 | -.01354725 |
| 7 | 4p | 50.082047 | .00001690 |
| 8 | 3p | 1.648856 | .00342459 |
| ORB.ENERGY,a.u. | -2.072600 | ||
| NORM | 1.000000 | < R > | .683624 | < R2 > | .594527 | < 1/R > | 1.953985 | < 1/R**2 > | 5.479905 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.367718 | .30372212 |
| 2 | 2s | 4.712253 | -.74624535 |
| 3 | 3s | 3.811998 | -.32886618 |
| 4 | 4s | 14.997916 | .02205426 |
| 5 | 3s | 22.613890 | .01087796 |
| 6 | 2s | 2.508449 | -.05461376 |
| 7 | 5s | 23.913912 | .00379089 |
| 8 | 5s | 1.367797 | -.00031423 |
| 9 | 2s | 35.250995 | .00106541 |
| ORB.ENERGY,a.u. | -3.594900 | ||
| NORM | 1.000000 | < R > | .690582 | < R2 > | .571567 | < 1/R > | 2.107142 | < 1/R**2 > | 18.371472 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.601798 | 1.01578580 |
| 2 | 2s | 17.845612 | -.02479159 |
| 3 | 3s | 7.501981 | .02082971 |
| 4 | 4s | 18.437282 | -.00522833 |
| 5 | 3s | 13.249661 | .00741999 |
| 6 | 2s | 33.006760 | .00090551 |
| 7 | 5s | 9.405428 | -.00879544 |
| 8 | 4s | 3.782432 | .00013135 |
| 9 | 5s | 58.950495 | .00000326 |
| ORB.ENERGY,a.u. | -48.182000 |
| NORM | 1.000000 | < R > | .130595 | < R2 > | .022957 | < 1/R > | 11.597902 | < 1/R**2 > | 271.845663 |
Total Energy= -199.39399297 a.u.
Kinetic Energy= 199.39166965 a.u.
Potential Energy= -398.78566262 a.u.
Virial Ratio = -2.00001165