(1s 2 2s 2 2p 5 3p 1 ) 3 S Si 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3031.
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 | 3p- electron | |
| 1 | 2p | 4.316179 | .46754209 |
| 2 | 3p | 2.100531 | -1.08810450 |
| 3 | 4p | 6.564345 | -.07588451 |
| 4 | 2p | 10.728381 | .03062660 |
| 5 | 5p | 17.207642 | .00190339 |
| 6 | 5p | 1.879057 | -.00659664 |
| ORB.ENERGY,a.u. | -1.980900 | ||
| NORM | 1.000000 | < R > | 1.744866 | < R2 > | 3.497725 | < 1/R > | .779308 | < 1/R**2 > | 1.359873 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.888006 | 1.36900017 |
| 2 | 3p | 4.448750 | -.51418180 |
| 3 | 2p | 9.437381 | .13455181 |
| 4 | 4p | 10.919157 | .02223746 |
| 5 | 5p | 2.943657 | .02433869 |
| 6 | 4p | 2.806783 | -.03377620 |
| 7 | 5p | 33.417858 | -.00019795 |
| 8 | 3p | 21.782857 | -.00028463 |
| ORB.ENERGY,a.u. | -6.816900 | ||
| NORM | 1.000000 | < R > | .509880 | < R2 > | .323221 | < 1/R > | 2.553734 | < 1/R**2 > | 9.115189 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.408059 | .35985242 |
| 2 | 2s | 5.629640 | -.82873415 |
| 3 | 3s | 4.901210 | -.30117243 |
| 4 | 4s | 18.391931 | .00378825 |
| 5 | 3s | 15.846702 | .00724285 |
| 6 | 5s | 36.367140 | .00028768 |
| 7 | 5s | 4.317939 | -.00549972 |
| ORB.ENERGY,a.u. | -8.011000 | ||
| NORM | 1.000000 | < R > | .548558 | < R2 > | .356644 | < 1/R > | 2.657579 | < 1/R**2 > | 29.035828 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.198295 | .91859462 |
| 2 | 1s | 19.537366 | .07830714 |
| 3 | 2s | 7.814873 | .02029760 |
| 4 | 3s | 9.763835 | -.02095736 |
| 5 | 4s | 12.272188 | .01077001 |
| 6 | 5s | 33.391862 | .00082216 |
| 7 | 4s | 74.788883 | -.00004387 |
| ORB.ENERGY,a.u. | -70.186000 |
| NORM | 1.000000 | < R > | .111323 | < R2 > | .016660 | < 1/R > | 13.589129 | < 1/R**2 > | 372.718080 |
Total Energy= -281.01223026 a.u.
Kinetic Energy= 281.08199126 a.u.
Potential Energy= -562.09422152 a.u.
Virial Ratio = -1.99975181