(1s 2 2s 2 2p 6 5d 1 ) 2 D Mg +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2252.
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 | .510592 | 1.56546616 |
| 2 | 4d | .411493 | -5.18467791 |
| 3 | 5d | .399287 | 4.35854082 |
| 4 | 3d | 2.009537 | .05409944 |
| 5 | 4d | 2.529257 | -.03653044 |
| 6 | 5d | 5.372974 | -.00214780 |
| 7 | 3d | 13.468585 | .00002017 |
| ORB.ENERGY,a.u. | -.080846 | ||
| NORM | .999996 | < R > | 17.024188 | < R2 > | 329.389534 | < 1/R > | .082296 | < 1/R**2 > | .014316 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 3p | 140.243541 | .00000046 |
| 2 | 2p | 5.625403 | .49891494 |
| 3 | 3p | 4.236482 | .45589653 |
| 4 | 4p | 3.353891 | .14697851 |
| 5 | 5p | 2.674702 | .00491152 |
| 6 | 2p | 11.239260 | .01821497 |
| 7 | 5p | 15.174733 | .00241171 |
| 8 | 4p | 67.812744 | .00000519 |
| ORB.ENERGY,a.u. | -2.461100 | ||
| NORM | 1.000000 | < R > | .680956 | < R2 > | .588622 | < 1/R > | 1.958689 | < 1/R**2 > | 5.500922 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.525050 | .29691256 |
| 2 | 2s | 4.687070 | -.76561777 |
| 3 | 3s | 3.758126 | -.35755223 |
| 4 | 4s | 14.895462 | .02542375 |
| 5 | 3s | 22.122816 | .01433764 |
| 6 | 4s | 2.482067 | -.01699702 |
| 7 | 5s | 23.397308 | .00439131 |
| 8 | 5s | 2.587528 | .00841894 |
| 9 | 2s | 33.566977 | .00161146 |
| ORB.ENERGY,a.u. | -3.955800 | ||
| NORM | 1.000000 | < R > | .690385 | < R2 > | .570971 | < 1/R > | 2.107145 | < 1/R**2 > | 18.368949 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.589244 | 1.01743343 |
| 2 | 2s | 16.673730 | -.02556479 |
| 3 | 3s | 7.767303 | .02480864 |
| 4 | 4s | 41.888486 | -.00028477 |
| 5 | 4s | 9.124042 | .00231252 |
| 6 | 5s | 9.852661 | -.01176285 |
| 7 | 2s | 99.395454 | .00000549 |
| 8 | 3s | 3.579513 | .00217577 |
| 9 | 2s | 3.081561 | -.00273708 |
| 10 | 5s | 92.030688 | -.00001101 |
| ORB.ENERGY,a.u. | -48.571000 |
| NORM | 1.000000 | < R > | .130598 | < R2 > | .022957 | < 1/R > | 11.597820 | < 1/R**2 > | 271.843595 |
Total Energy= -198.91218749 a.u.
Kinetic Energy= 198.91165560 a.u.
Potential Energy= -397.82384309 a.u.
Virial Ratio = -2.00000267