(1s 2 2s 2 2p 4 ) 3 P Si 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3121.
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 | 2p- electron | |
| 1 | 2p | 5.038910 | 1.43694454 |
| 2 | 3p | 6.593634 | -.53606185 |
| 3 | 4p | 8.241863 | .09198473 |
| 4 | 5p | 3.968977 | .01543862 |
| 5 | 4p | 21.752852 | -.00229266 |
| 6 | 3p | 26.458731 | -.00051904 |
| 7 | 5p | 3.375967 | -.00902882 |
| 8 | 3p | 2.123964 | .00248561 |
| ORB.ENERGY,a.u. | -8.990200 | ||
| NORM | 1.000000 | < R > | .483995 | < R2 > | .288112 | < 1/R > | 2.661250 | < 1/R**2 > | 9.792665 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.249342 | .37843721 |
| 2 | 2s | 5.614265 | -.91138205 |
| 3 | 3s | 5.000666 | -.22271667 |
| 4 | 4s | 23.391280 | .00203962 |
| 5 | 3s | 13.252319 | .01605389 |
| 6 | 5s | 7.028180 | -.00843333 |
| ORB.ENERGY,a.u. | -10.422000 | ||
| NORM | 1.000000 | < R > | .532858 | < R2 > | .335018 | < 1/R > | 2.736545 | < 1/R**2 > | 30.655960 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.142374 | .92264808 |
| 2 | 1s | 20.134034 | .07623816 |
| 3 | 2s | 11.122680 | .01899268 |
| 4 | 3s | 16.345759 | -.01557072 |
| 5 | 4s | 25.298109 | .00314466 |
| 6 | 5s | 47.923491 | .00012563 |
| 7 | 5s | 9.086561 | .00064665 |
| ORB.ENERGY,a.u. | -74.117000 |
| NORM | 1.000000 | < R > | .111166 | < R2 > | .016602 | < 1/R > | 13.601091 | < 1/R**2 > | 373.221984 |
Total Energy= -271.61615402 a.u.
Kinetic Energy= 271.61615373 a.u.
Potential Energy= -543.23230775 a.u.
Virial Ratio = -2.00000000