(1s 2 2s 2 2p 6 3d 1 ) 2 D Mg +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | .655145 | 1.10379578 |
| 2 | 4d | .674714 | -.12263209 |
| 3 | 3d | 1.587134 | .06914342 |
| 4 | 4d | 1.816295 | -.03726678 |
| 5 | 5d | 2.925669 | -.00970348 |
| 6 | 3d | 4.869232 | .00337800 |
| ORB.ENERGY,a.u. | -.224820 | ||
| NORM | 1.000000 | < R > | 5.134372 | < R2 > | 30.276907 | < 1/R > | .229482 | < 1/R**2 > | .064636 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.625982 | .49879022 |
| 2 | 3p | 4.235587 | .45640890 |
| 3 | 4p | 3.345469 | .14729177 |
| 4 | 5p | 2.562493 | .00442713 |
| 5 | 2p | 11.242377 | .01819745 |
| 6 | 5p | 15.180433 | .00241598 |
| 7 | 4p | 68.346178 | .00000487 |
| 8 | 3p | 141.910919 | .00000041 |
| 9 | 5p | 1.090868 | .00007443 |
| ORB.ENERGY,a.u. | -2.461100 | ||
| NORM | 1.000000 | < R > | .681108 | < R2 > | .589002 | < 1/R > | 1.958488 | < 1/R**2 > | 5.500147 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.524966 | .29690846 |
| 2 | 2s | 4.687062 | -.76561783 |
| 3 | 3s | 3.757831 | -.35756439 |
| 4 | 4s | 14.896790 | .02541674 |
| 5 | 3s | 22.122681 | .01433731 |
| 6 | 4s | 2.469959 | -.01711993 |
| 7 | 5s | 23.393386 | .00439071 |
| 8 | 5s | 2.580846 | .00845976 |
| 9 | 2s | 33.569846 | .00161107 |
| ORB.ENERGY,a.u. | -3.955800 | ||
| NORM | 1.000000 | < R > | .690431 | < R2 > | .571079 | < 1/R > | 2.107071 | < 1/R**2 > | 18.368027 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.589253 | 1.01743327 |
| 2 | 2s | 16.673504 | -.02556443 |
| 3 | 3s | 7.767605 | .02480722 |
| 4 | 4s | 41.898418 | -.00028488 |
| 5 | 4s | 9.123197 | .00231264 |
| 6 | 5s | 9.852960 | -.01176232 |
| 7 | 2s | 99.552216 | .00000546 |
| 8 | 3s | 3.579174 | .00217609 |
| 9 | 2s | 3.081367 | -.00273726 |
| 10 | 5s | 92.069040 | -.00001102 |
| ORB.ENERGY,a.u. | -48.571000 |
| NORM | 1.000000 | < R > | .130597 | < R2 > | .022957 | < 1/R > | 11.597833 | < 1/R**2 > | 271.844065 |
Total Energy= -199.05733766 a.u.
Kinetic Energy= 199.05564187 a.u.
Potential Energy= -398.11297953 a.u.
Virial Ratio = -2.00000852