(1s 2 2s 2 2p 6 3s 2 4s 1 ) 2 S Si +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2040.
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 | 4s- electron | |
| 1 | 1s | 11.777496 | .03639547 |
| 2 | 2s | 4.345882 | -.14359361 |
| 3 | 3s | 1.960786 | .37301901 |
| 4 | 4s | .790129 | -4.18577835 |
| 5 | 5s | .875913 | 1.74448219 |
| 6 | 5s | 13.432374 | -.00474585 |
| 7 | 3s | .673557 | 1.45525567 |
| 8 | 4s | 17.119173 | -.00158418 |
| 9 | 3s | 32.491044 | -.00005778 |
| ORB.ENERGY,a.u. | -.289030 | ||
| NORM | 1.000000 | < R > | 5.350040 | < R2 > | 31.972122 | < 1/R > | .239658 | < 1/R**2 > | .375232 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | .992369 | 2.02410772 |
| 2 | 1s | 13.507016 | .03812320 |
| 3 | 2s | 4.765678 | -.92929367 |
| 4 | 3s | 1.085568 | -.38267265 |
| 5 | 4s | 3.745259 | -.40931891 |
| 6 | 5s | 6.142115 | -.12824477 |
| 7 | 4s | 1.077041 | .08632505 |
| 8 | 3s | 37.015458 | -.00022898 |
| 9 | 2s | 59.347615 | -.00002437 |
| ORB.ENERGY,a.u. | -.961360 | ||
| NORM | 1.000000 | < R > | 1.994662 | < R2 > | 4.554504 | < 1/R > | .666765 | < 1/R**2 > | 2.487890 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.109027 | .48678075 |
| 2 | 3p | 5.418641 | .48566228 |
| 3 | 4p | 4.277955 | .12633708 |
| 4 | 5p | 2.883802 | .00326267 |
| 5 | 2p | 13.313114 | .01259669 |
| 6 | 5p | 28.412399 | -.00064972 |
| 7 | 4p | 36.778766 | -.00021424 |
| 8 | 2p | 82.203649 | .00000179 |
| 9 | 4p | 1.519168 | -.00020460 |
| ORB.ENERGY,a.u. | -4.476200 | ||
| NORM | 1.000000 | < R > | .534874 | < R2 > | .358804 | < 1/R > | 2.458148 | < 1/R**2 > | 8.530739 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.462760 | .34888491 |
| 2 | 2s | 4.948237 | -.76772715 |
| 3 | 3s | 4.402797 | -.17046532 |
| 4 | 3s | 19.328443 | .00635405 |
| 5 | 2s | 6.377882 | -.18266327 |
| 6 | 4s | 16.923726 | .00740839 |
| 7 | 5s | 48.817721 | -.00006851 |
| 8 | 4s | 3.688724 | -.00361123 |
| 9 | 2s | 50.474016 | .00006152 |
| 10 | 5s | 1.255673 | .00004695 |
| ORB.ENERGY,a.u. | -6.353600 | ||
| NORM | 1.000000 | < R > | .561844 | < R2 > | .375592 | < 1/R > | 2.595168 | < 1/R**2 > | 27.785093 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.578269 | 1.01498752 |
| 2 | 2s | 18.787359 | -.02462618 |
| 3 | 3s | 9.556777 | .02362996 |
| 4 | 4s | 51.807973 | -.00009306 |
| 5 | 4s | 26.621744 | .00104135 |
| 6 | 2s | 85.757571 | .00000875 |
| 7 | 5s | 11.826319 | -.00906085 |
| 8 | 3s | 4.252359 | .00016903 |
| ORB.ENERGY,a.u. | -68.392000 |
| NORM | 1.000000 | < R > | .111420 | < R2 > | .016697 | < 1/R > | 13.581966 | < 1/R**2 > | 372.415961 |
Total Energy= -288.28456475 a.u.
Kinetic Energy= 288.28456809 a.u.
Potential Energy= -576.56913283 a.u.
Virial Ratio = -1.99999999