(1s 2 2s 2 2p 6 3s 2 3p 1 3d 1 ) 3 P Si 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3132.
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 | .346099 | 1.18225676 |
| 2 | 4d | .444639 | -.20823502 |
| 3 | 3d | 1.246244 | .13471750 |
| 4 | 4d | 1.573368 | -.05543008 |
| 5 | 5d | 3.031528 | -.00327364 |
| 6 | 3d | 5.372712 | .00167449 |
| ORB.ENERGY,a.u. | -.056272 | ||
| NORM | 1.000000 | < R > | 9.824321 | < R2 > | 112.895804 | < 1/R > | .124620 | < 1/R**2 > | .020722 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.515726 | .22795456 |
| 2 | 2p | .857688 | -1.03164137 |
| 3 | 3p | 1.733366 | -.26075288 |
| 4 | 2p | 6.931518 | .10474339 |
| 5 | 3p | 9.232294 | -.01225718 |
| 6 | 4p | 1.043091 | .27436635 |
| 7 | 4p | 23.920641 | -.00045474 |
| 8 | 5p | 69.330092 | -.00001541 |
| ORB.ENERGY,a.u. | -.280830 | ||
| NORM | 1.000000 | < R > | 2.483132 | < R2 > | 7.192740 | < 1/R > | .527709 | < 1/R**2 > | .613343 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 5.389958 | -.16151863 |
| 2 | 1s | 9.458584 | .18774856 |
| 3 | 1s | 21.594446 | .00223426 |
| 4 | 2s | 4.213466 | -.27326770 |
| 5 | 3s | 1.727438 | .87016187 |
| 6 | 4s | 3.104919 | .14333335 |
| 7 | 5s | 1.544796 | .08282630 |
| 8 | 4s | 45.296492 | -.00005954 |
| 9 | 4s | .460728 | .00035293 |
| ORB.ENERGY,a.u. | -.557120 | ||
| NORM | 1.000000 | < R > | 2.096105 | < R2 > | 5.064749 | < 1/R > | .633604 | < 1/R**2 > | 2.221833 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.176901 | .48233833 |
| 2 | 3p | 5.436503 | .49327788 |
| 3 | 4p | 4.266018 | .12705097 |
| 4 | 5p | 2.748151 | .00337452 |
| 5 | 2p | 14.232116 | .00945120 |
| 6 | 5p | 31.547580 | -.00045738 |
| 7 | 4p | 45.416372 | -.00008182 |
| 8 | 3p | .835161 | .00012795 |
| ORB.ENERGY,a.u. | -4.129300 | ||
| NORM | 1.000000 | < R > | .535247 | < R2 > | .359434 | < 1/R > | 2.456969 | < 1/R**2 > | 8.523895 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.399291 | .35140051 |
| 2 | 2s | 4.933981 | -.77290050 |
| 3 | 3s | 4.399594 | -.16877189 |
| 4 | 4s | 21.860169 | .00176042 |
| 5 | 2s | 6.456179 | -.18119380 |
| 6 | 3s | 14.512523 | .01038472 |
| 7 | 4s | 3.372224 | -.00406332 |
| 8 | 4s | 61.207168 | -.00002260 |
| ORB.ENERGY,a.u. | -5.975800 | ||
| NORM | 1.000000 | < R > | .562534 | < R2 > | .376636 | < 1/R > | 2.592160 | < 1/R**2 > | 27.725741 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.577902 | 1.01499673 |
| 2 | 2s | 18.820615 | -.02466559 |
| 3 | 3s | 9.622473 | .02347115 |
| 4 | 4s | 48.624867 | -.00008125 |
| 5 | 4s | 27.354655 | .00097347 |
| 6 | 2s | 69.812144 | .00001918 |
| 7 | 5s | 11.890776 | -.00876331 |
| 8 | 3s | 2.583821 | .00063330 |
| 9 | 4s | 2.957953 | -.00051824 |
| ORB.ENERGY,a.u. | -68.001000 |
| NORM | 1.000000 | < R > | .111427 | < R2 > | .016699 | < 1/R > | 13.581451 | < 1/R**2 > | 372.394697 |
Total Energy= -288.63291898 a.u.
Kinetic Energy= 288.62942514 a.u.
Potential Energy= -577.26234412 a.u.
Virial Ratio = -2.00001210