(1s 2 2s 2 2p 5 5d 1 ) 3 P Si 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3152.
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 | 1.386983 | 1.13281802 |
| 2 | 4d | 1.077007 | -4.03987973 |
| 3 | 5d | 1.018481 | 3.57174853 |
| 4 | 3d | 3.085877 | .09764603 |
| 5 | 5d | 4.685714 | -.02500304 |
| 6 | 4d | 9.402404 | .00426731 |
| 7 | 5d | 22.030487 | .00001739 |
| 8 | 3d | 13.345589 | .00064154 |
| ORB.ENERGY,a.u. | -.522350 | ||
| NORM | .999997 | < R > | 6.560259 | < R2 > | 48.995194 | < 1/R > | .216984 | < 1/R**2 > | .104689 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.354408 | 1.25205066 |
| 2 | 3p | 5.156086 | -.33699572 |
| 3 | 2p | 10.413638 | .08132596 |
| 4 | 5p | 77.675585 | .00001204 |
| 5 | 4p | 12.360231 | .01601548 |
| 6 | 5p | 3.319531 | .00045963 |
| ORB.ENERGY,a.u. | -7.254800 | ||
| NORM | 1.000000 | < R > | .506758 | < R2 > | .318310 | < 1/R > | 2.564045 | < 1/R**2 > | 9.175526 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.397415 | .36122837 |
| 2 | 2s | 5.639826 | -.83050208 |
| 3 | 3s | 4.902613 | -.30187774 |
| 4 | 4s | 17.796125 | .00464711 |
| 5 | 3s | 16.426143 | .00657445 |
| 6 | 5s | 35.452767 | .00033936 |
| 7 | 5s | 4.633882 | -.00247098 |
| ORB.ENERGY,a.u. | -8.011000 | ||
| NORM | 1.000000 | < R > | .547077 | < R2 > | .354444 | < 1/R > | 2.664163 | < 1/R**2 > | 29.166248 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.199788 | .91833875 |
| 2 | 1s | 19.515118 | .07855083 |
| 3 | 2s | 7.793329 | .02028936 |
| 4 | 3s | 9.786499 | -.02091497 |
| 5 | 4s | 12.345796 | .01064112 |
| 6 | 5s | 33.434385 | .00088627 |
| 7 | 4s | 77.708456 | -.00003878 |
| ORB.ENERGY,a.u. | -70.186000 |
| NORM | 1.000000 | < R > | .111306 | < R2 > | .016654 | < 1/R > | 13.590540 | < 1/R**2 > | 372.778498 |
Total Energy= -279.61987589 a.u.
Kinetic Energy= 279.62437582 a.u.
Potential Energy= -559.24425171 a.u.
Virial Ratio = -1.99998391