(1s 2 2s 2 2p 5 5d 1 ) 3 D Si 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3252.
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 | 1.303801 | 1.39460899 |
| 2 | 4d | 1.067711 | -4.44275609 |
| 3 | 5d | 1.007846 | 3.72496931 |
| 4 | 3d | 3.175802 | .07500815 |
| 5 | 5d | 4.774723 | -.02185132 |
| 6 | 4d | 9.539164 | .00378926 |
| 7 | 5d | 23.258311 | .00001082 |
| 8 | 3d | 13.427889 | .00057638 |
| ORB.ENERGY,a.u. | -.514070 | ||
| NORM | 1.000007 | < R > | 6.669884 | < R2 > | 50.648405 | < 1/R > | .212952 | < 1/R**2 > | .099558 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.352606 | 1.25170543 |
| 2 | 3p | 5.150366 | -.33706788 |
| 3 | 2p | 10.406286 | .08168792 |
| 4 | 5p | 77.773460 | .00001198 |
| 5 | 4p | 12.354018 | .01606864 |
| 6 | 5p | 3.297127 | .00044350 |
| ORB.ENERGY,a.u. | -7.246500 | ||
| NORM | 1.000000 | < R > | .506688 | < R2 > | .318216 | < 1/R > | 2.564338 | < 1/R**2 > | 9.177349 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.403732 | .36093320 |
| 2 | 2s | 5.637744 | -.82916058 |
| 3 | 3s | 4.922808 | -.30089967 |
| 4 | 4s | 18.154897 | .00435272 |
| 5 | 3s | 16.287034 | .00660914 |
| 6 | 5s | 36.169219 | .00029775 |
| 7 | 5s | 4.856936 | -.00447866 |
| ORB.ENERGY,a.u. | -8.011000 | ||
| NORM | 1.000000 | < R > | .547067 | < R2 > | .354430 | < 1/R > | 2.664202 | < 1/R**2 > | 29.167058 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.199788 | .91833801 |
| 2 | 1s | 19.514880 | .07855173 |
| 3 | 2s | 7.792784 | .02029110 |
| 4 | 3s | 9.785926 | -.02091618 |
| 5 | 4s | 12.345362 | .01064194 |
| 6 | 5s | 33.416244 | .00088585 |
| 7 | 4s | 77.741272 | -.00003916 |
| ORB.ENERGY,a.u. | -70.186000 |
| NORM | 1.000000 | < R > | .111306 | < R2 > | .016654 | < 1/R > | 13.590518 | < 1/R**2 > | 372.777569 |
Total Energy= -279.61999542 a.u.
Kinetic Energy= 279.61608210 a.u.
Potential Energy= -559.23607752 a.u.
Virial Ratio = -2.00001400