(1s 2 2s 2 2p 6 3s 2 3p 1 3d 1 ) 3 D Si 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
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 | 3d- electron | |
| 1 | 3d | .362982 | 1.23049200 |
| 2 | 4d | .447004 | -.24596611 |
| 3 | 3d | 1.282860 | .09820720 |
| 4 | 4d | 1.669403 | -.04573103 |
| 5 | 5d | 1.424091 | -.00862525 |
| 6 | 3d | 5.097641 | .00177555 |
| ORB.ENERGY,a.u. | -.060156 | ||
| NORM | 1.000000 | < R > | 9.376439 | < R2 > | 102.192838 | < 1/R > | .128410 | < 1/R**2 > | .021182 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 2.971309 | .26477357 |
| 2 | 2p | 1.191814 | -.92612174 |
| 3 | 3p | 1.132904 | -.21218791 |
| 4 | 2p | 5.666049 | .19316564 |
| 5 | 3p | 7.095128 | -.05451867 |
| 6 | 4p | 17.473556 | -.00073014 |
| 7 | 4p | .523370 | .00409935 |
| 8 | 5p | 37.743444 | -.00002581 |
| 9 | 2p | 24.936473 | .00016017 |
| ORB.ENERGY,a.u. | -.280830 | ||
| NORM | 1.000000 | < R > | 2.477571 | < R2 > | 7.140482 | < 1/R > | .527896 | < 1/R**2 > | .612876 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 5.388261 | -.16153695 |
| 2 | 1s | 9.458816 | .18772422 |
| 3 | 1s | 21.592755 | .00223512 |
| 4 | 2s | 4.213420 | -.27323524 |
| 5 | 3s | 1.727638 | .87006659 |
| 6 | 4s | 3.104414 | .14336605 |
| 7 | 5s | 1.544760 | .08291408 |
| 8 | 4s | 45.304607 | -.00005950 |
| 9 | 4s | .465127 | .00033241 |
| ORB.ENERGY,a.u. | -.557120 | ||
| NORM | 1.000000 | < R > | 2.096000 | < R2 > | 5.064261 | < 1/R > | .633642 | < 1/R**2 > | 2.222146 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.176861 | .48234623 |
| 2 | 3p | 5.436496 | .49326902 |
| 3 | 4p | 4.266180 | .12704602 |
| 4 | 5p | 2.750583 | .00336788 |
| 5 | 2p | 14.232190 | .00945131 |
| 6 | 5p | 31.547838 | -.00045730 |
| 7 | 4p | 45.415065 | -.00008182 |
| 8 | 3p | .854706 | .00012605 |
| ORB.ENERGY,a.u. | -4.129300 | ||
| NORM | 1.000000 | < R > | .535243 | < R2 > | .359425 | < 1/R > | 2.456981 | < 1/R**2 > | 8.523958 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.399286 | .35140149 |
| 2 | 2s | 4.933979 | -.77290100 |
| 3 | 3s | 4.399635 | -.16877133 |
| 4 | 4s | 21.859276 | .00176024 |
| 5 | 2s | 6.456172 | -.18119357 |
| 6 | 3s | 14.512779 | .01038362 |
| 7 | 4s | 3.372423 | -.00406074 |
| 8 | 4s | 61.214010 | -.00002268 |
| ORB.ENERGY,a.u. | -5.975800 | ||
| NORM | 1.000000 | < R > | .562533 | < R2 > | .376634 | < 1/R > | 2.592166 | < 1/R**2 > | 27.725856 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.577902 | 1.01499675 |
| 2 | 2s | 18.820608 | -.02466561 |
| 3 | 3s | 9.622478 | .02347112 |
| 4 | 4s | 48.625628 | -.00008125 |
| 5 | 4s | 27.354760 | .00097347 |
| 6 | 2s | 69.811199 | .00001918 |
| 7 | 5s | 11.890792 | -.00876329 |
| 8 | 3s | 2.583810 | .00063330 |
| 9 | 4s | 2.957927 | -.00051824 |
| ORB.ENERGY,a.u. | -68.001000 |
| NORM | 1.000000 | < R > | .111427 | < R2 > | .016699 | < 1/R > | 13.581452 | < 1/R**2 > | 372.394710 |
Total Energy= -288.63293482 a.u.
Kinetic Energy= 288.63330467 a.u.
Potential Energy= -577.26623949 a.u.
Virial Ratio = -1.99999872