(1s 2 2s 2 2p 6 3s 2 5s 1 ) 2 S Si +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2050.
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 | 5s- electron | |
| 1 | 1s | 11.795187 | .02215528 |
| 2 | 2s | 4.305291 | -.09237802 |
| 3 | 3s | 1.907623 | .22186893 |
| 4 | 4s | .881853 | -1.26543323 |
| 5 | 5s | .585775 | 1.30406898 |
| 6 | 5s | 19.107470 | .00036567 |
| 7 | 2s | .545515 | .37085154 |
| 8 | 4s | 12.412443 | -.00370451 |
| ORB.ENERGY,a.u. | -.149910 | ||
| NORM | 1.000001 | < R > | 10.121891 | < R2 > | 114.451562 | < 1/R > | .131245 | < 1/R**2 > | .140634 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.054898 | 1.91590876 |
| 2 | 1s | 13.711853 | .03596630 |
| 3 | 2s | 4.782639 | -.93918464 |
| 4 | 3s | .854692 | -.27763299 |
| 5 | 4s | 3.772427 | -.40764604 |
| 6 | 5s | 6.152586 | -.12852248 |
| 7 | 3s | 46.435706 | -.00023849 |
| 8 | 5s | 1.048514 | .13461421 |
| 9 | 4s | 70.615807 | .00008225 |
| 10 | 2s | 123.907634 | -.00000087 |
| 11 | 4s | .628185 | .00125223 |
| ORB.ENERGY,a.u. | -.961360 | ||
| NORM | .999999 | < R > | 1.988626 | < R2 > | 4.520466 | < 1/R > | .668325 | < 1/R**2 > | 2.498861 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.108685 | .48693047 |
| 2 | 3p | 5.418788 | .48552258 |
| 3 | 4p | 4.283187 | .12605992 |
| 4 | 5p | 2.954551 | .00320616 |
| 5 | 2p | 13.306950 | .01262774 |
| 6 | 5p | 28.621444 | -.00067082 |
| 7 | 4p | 37.701903 | -.00020109 |
| 8 | 2p | 83.601753 | .00000160 |
| 9 | 4p | 1.306896 | -.00001379 |
| ORB.ENERGY,a.u. | -4.476200 | ||
| NORM | 1.000000 | < R > | .534718 | < R2 > | .358555 | < 1/R > | 2.458643 | < 1/R**2 > | 8.533596 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.462519 | .34890016 |
| 2 | 2s | 4.947080 | -.76786586 |
| 3 | 3s | 4.405725 | -.17046609 |
| 4 | 3s | 19.320486 | .00630327 |
| 5 | 2s | 6.384281 | -.18251387 |
| 6 | 4s | 16.974462 | .00743578 |
| 7 | 5s | 50.031260 | -.00005216 |
| 8 | 4s | 3.698578 | -.00358304 |
| 9 | 2s | 48.762729 | .00006681 |
| ORB.ENERGY,a.u. | -6.353600 | ||
| NORM | 1.000000 | < R > | .561824 | < R2 > | .375553 | < 1/R > | 2.595212 | < 1/R**2 > | 27.785690 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.578272 | 1.01498774 |
| 2 | 2s | 18.787377 | -.02462642 |
| 3 | 3s | 9.556678 | .02363033 |
| 4 | 4s | 51.782588 | -.00009305 |
| 5 | 4s | 26.615627 | .00104143 |
| 6 | 2s | 85.742124 | .00000877 |
| 7 | 5s | 11.826000 | -.00906125 |
| 8 | 3s | 4.252870 | .00016910 |
| ORB.ENERGY,a.u. | -68.392000 |
| NORM | 1.000000 | < R > | .111420 | < R2 > | .016697 | < 1/R > | 13.581969 | < 1/R**2 > | 372.416205 |
Total Energy= -288.14566702 a.u.
Kinetic Energy= 288.14568411 a.u.
Potential Energy= -576.29135113 a.u.
Virial Ratio = -1.99999994