(1s 2 2s 2 2p 5 4d 1 ) 3 D Si 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3242.
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 | 1.454085 | 1.27923201 |
| 2 | 4d | 1.262004 | -1.81075859 |
| 3 | 3d | 5.072747 | .03863821 |
| 4 | 4d | 3.381345 | .03836281 |
| 5 | 5d | 8.053989 | -.00232786 |
| 6 | 4d | 31.559337 | .00002136 |
| ORB.ENERGY,a.u. | -.806580 | ||
| NORM | 1.000001 | < R > | 4.016690 | < R2 > | 18.571084 | < 1/R > | .336982 | < 1/R**2 > | .195350 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.340111 | 1.25500795 |
| 2 | 3p | 5.127467 | -.34173460 |
| 3 | 2p | 10.370431 | .08284589 |
| 4 | 3p | 40.637224 | .00003128 |
| 5 | 4p | 12.342939 | .01602798 |
| 6 | 5p | 3.102013 | .00067758 |
| 7 | 4p | 1.458111 | -.00024346 |
| ORB.ENERGY,a.u. | -7.101800 | ||
| NORM | 1.000000 | < R > | .506944 | < R2 > | .318617 | < 1/R > | 2.563546 | < 1/R**2 > | 9.172999 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.398834 | .36107482 |
| 2 | 2s | 5.640131 | -.82974715 |
| 3 | 3s | 4.910198 | -.30152430 |
| 4 | 4s | 17.831117 | .00459028 |
| 5 | 3s | 16.405611 | .00659057 |
| 6 | 5s | 35.466174 | .00033604 |
| 7 | 5s | 4.739354 | -.00382393 |
| ORB.ENERGY,a.u. | -8.011000 | ||
| NORM | 1.000000 | < R > | .547249 | < R2 > | .354711 | < 1/R > | 2.663478 | < 1/R**2 > | 29.153152 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.199788 | .91834002 |
| 2 | 1s | 19.515356 | .07854998 |
| 3 | 2s | 7.793868 | .02028654 |
| 4 | 3s | 9.787296 | -.02091329 |
| 5 | 4s | 12.346580 | .01063989 |
| 6 | 5s | 33.453184 | .00088678 |
| 7 | 4s | 77.670174 | -.00003837 |
| ORB.ENERGY,a.u. | -70.186000 |
| NORM | 1.000000 | < R > | .111305 | < R2 > | .016654 | < 1/R > | 13.590569 | < 1/R**2 > | 372.779788 |
Total Energy= -279.91617536 a.u.
Kinetic Energy= 279.90865017 a.u.
Potential Energy= -559.82482553 a.u.
Virial Ratio = -2.00002688