(1s 2 2s 2 2p 3 4d 1 ) 3 D Si 6+
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 | 1.969020 | 1.42616603 |
| 2 | 4d | 1.757463 | -1.94283393 |
| 3 | 3d | 6.609897 | .02136598 |
| 4 | 4d | 4.514419 | .02355225 |
| 5 | 5d | 21.141324 | -.00009083 |
| ORB.ENERGY,a.u. | -1.562100 | ||
| NORM | 1.000001 | < R > | 2.920454 | < R2 > | 9.786127 | < 1/R > | .456864 | < 1/R**2 > | .346890 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.249609 | 1.36272504 |
| 2 | 3p | 6.696534 | -.45813944 |
| 3 | 4p | 8.189086 | .09082238 |
| 4 | 5p | 23.536189 | -.00257657 |
| 5 | 4p | 3.451755 | .01011770 |
| 6 | 4p | 30.665093 | -.00133821 |
| 7 | 5p | 3.539758 | -.00545343 |
| 8 | 3p | 1.892255 | .00043703 |
| 9 | 3p | 43.503430 | -.00011149 |
| ORB.ENERGY,a.u. | -10.640000 | ||
| NORM | 1.000000 | < R > | .462740 | < R2 > | .261591 | < 1/R > | 2.761497 | < 1/R**2 > | 10.451780 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.217986 | .38984366 |
| 2 | 2s | 5.857481 | -.85078553 |
| 3 | 3s | 5.556514 | -.28587070 |
| 4 | 4s | 23.233654 | .00209703 |
| 5 | 3s | 13.421623 | .01610300 |
| 6 | 5s | 5.654080 | -.01459550 |
| ORB.ENERGY,a.u. | -10.422000 | ||
| NORM | 1.000000 | < R > | .520062 | < R2 > | .318226 | < 1/R > | 2.806744 | < 1/R**2 > | 32.134137 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.171170 | .92665593 |
| 2 | 1s | 20.337421 | .07189705 |
| 3 | 2s | 11.823926 | .01816624 |
| 4 | 3s | 16.612213 | -.01485328 |
| 5 | 4s | 25.877615 | .00300406 |
| 6 | 5s | 47.978376 | .00008438 |
| 7 | 5s | 10.080835 | .00071753 |
| ORB.ENERGY,a.u. | -74.117000 |
| NORM | 1.000000 | < R > | .110996 | < R2 > | .016539 | < 1/R > | 13.614110 | < 1/R**2 > | 373.772240 |
Total Energy= -264.22041990 a.u.
Kinetic Energy= 264.19093423 a.u.
Potential Energy= -528.41135413 a.u.
Virial Ratio = -2.00011161