(1s 2 2s 2 2p 4 5d 1 ) 2 D Si 5+
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 | 1.554190 | 1.48271308 |
| 2 | 4d | 1.215143 | -5.44500728 |
| 3 | 5d | 1.200483 | 4.74887209 |
| 4 | 3d | 4.249025 | .03057061 |
| 5 | 5d | 6.414846 | -.01014790 |
| 6 | 4d | 12.809313 | .00076928 |
| 7 | 5d | .988926 | -.03061247 |
| 8 | 3d | 17.842337 | .00014065 |
| ORB.ENERGY,a.u. | -.730620 | ||
| NORM | 1.000003 | < R > | 5.650388 | < R2 > | 36.280828 | < 1/R > | .247666 | < 1/R**2 > | .128280 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.671479 | 1.19871959 |
| 2 | 3p | 5.483508 | -.26788543 |
| 3 | 2p | 10.820222 | .06586694 |
| 4 | 4p | 12.639954 | .01308471 |
| 5 | 5p | 2.718668 | .00032630 |
| 6 | 5p | 31.827522 | -.00015952 |
| ORB.ENERGY,a.u. | -8.701000 | ||
| NORM | 1.000000 | < R > | .484099 | < R2 > | .288275 | < 1/R > | 2.660929 | < 1/R**2 > | 9.790922 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.314380 | .37503028 |
| 2 | 2s | 5.743812 | -.84113668 |
| 3 | 3s | 5.175467 | -.29618120 |
| 4 | 4s | 16.564433 | .00683611 |
| 5 | 3s | 17.006394 | .00683858 |
| 6 | 5s | 33.362548 | .00052246 |
| 7 | 5s | 4.691112 | -.00343115 |
| 8 | 4s | 2.967194 | .00038473 |
| ORB.ENERGY,a.u. | -9.180700 | ||
| NORM | 1.000000 | < R > | .533101 | < R2 > | .335363 | < 1/R > | 2.735406 | < 1/R**2 > | 30.632827 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.204832 | .91772035 |
| 2 | 1s | 19.462448 | .07932023 |
| 3 | 2s | 8.039593 | .01968684 |
| 4 | 3s | 9.927254 | -.01992908 |
| 5 | 4s | 12.307476 | .00937059 |
| 6 | 5s | 33.665886 | .00093533 |
| 7 | 4s | 80.880332 | -.00003470 |
| ORB.ENERGY,a.u. | -72.079000 |
| NORM | 1.000000 | < R > | .111165 | < R2 > | .016602 | < 1/R > | 13.601111 | < 1/R**2 > | 373.222876 |
Total Energy= -272.36086082 a.u.
Kinetic Energy= 272.34680323 a.u.
Potential Energy= -544.70766405 a.u.
Virial Ratio = -2.00005162