(1s 2 2s 2 2p 6 4d 1 ) 2 D Mg +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2242.
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 | 4d- electron | |
| 1 | 3d | .567523 | 1.41496128 |
| 2 | 4d | .497517 | -1.90380137 |
| 3 | 3d | 1.998962 | .07994184 |
| 4 | 5d | 2.715526 | -.03974621 |
| 5 | 4d | 3.463545 | -.02302080 |
| 6 | 5d | 23.818691 | .00001215 |
| ORB.ENERGY,a.u. | -.126480 | ||
| NORM | 1.000002 | < R > | 10.323439 | < R2 > | 122.203985 | < 1/R > | .129058 | < 1/R**2 > | .027798 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.625584 | .49886833 |
| 2 | 3p | 4.236470 | .45594453 |
| 3 | 4p | 3.353228 | .14701333 |
| 4 | 5p | 2.656991 | .00496018 |
| 5 | 2p | 11.238596 | .01821539 |
| 6 | 5p | 15.169250 | .00241362 |
| 7 | 4p | 67.893471 | .00000522 |
| 8 | 3p | 140.388576 | .00000046 |
| ORB.ENERGY,a.u. | -2.461100 | ||
| NORM | 1.000000 | < R > | .681008 | < R2 > | .588749 | < 1/R > | 1.958619 | < 1/R**2 > | 5.500648 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.525018 | .29691098 |
| 2 | 2s | 4.687068 | -.76561747 |
| 3 | 3s | 3.758015 | -.35755700 |
| 4 | 4s | 14.895949 | .02542116 |
| 5 | 3s | 22.122656 | .01433760 |
| 6 | 4s | 2.477545 | -.01704267 |
| 7 | 5s | 23.395705 | .00439104 |
| 8 | 5s | 2.584224 | .00843898 |
| 9 | 2s | 33.567580 | .00161135 |
| ORB.ENERGY,a.u. | -3.955800 | ||
| NORM | 1.000000 | < R > | .690402 | < R2 > | .571009 | < 1/R > | 2.107117 | < 1/R**2 > | 18.368594 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.589248 | 1.01743328 |
| 2 | 2s | 16.673670 | -.02556457 |
| 3 | 3s | 7.767393 | .02480823 |
| 4 | 4s | 41.892210 | -.00028480 |
| 5 | 4s | 9.123903 | .00231249 |
| 6 | 5s | 9.852770 | -.01176269 |
| 7 | 2s | 99.438426 | .00000548 |
| 8 | 3s | 3.579420 | .00217589 |
| 9 | 2s | 3.081486 | -.00273714 |
| 10 | 5s | 92.046461 | -.00001101 |
| ORB.ENERGY,a.u. | -48.571000 |
| NORM | 1.000000 | < R > | .130597 | < R2 > | .022957 | < 1/R > | 11.597825 | < 1/R**2 > | 271.843767 |
Total Energy= -198.95814535 a.u.
Kinetic Energy= 198.95729421 a.u.
Potential Energy= -397.91543957 a.u.
Virial Ratio = -2.00000428