(1s 2 2s 2 2p 6 3s 2 3p 2 ) 1 D Si 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1231.
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 | 3p- electron | |
| 1 | 2p | 3.967253 | .24126581 |
| 2 | 2p | .792727 | -.66910298 |
| 3 | 3p | 1.524729 | -.47827838 |
| 4 | 2p | 8.810514 | .03641184 |
| 5 | 4p | 6.126516 | -.02904410 |
| 6 | 5p | 2.044377 | .09753841 |
| 7 | 3p | 15.092748 | -.00119092 |
| ORB.ENERGY,a.u. | -.241690 | ||
| NORM | 1.000000 | < R > | 2.825278 | < R2 > | 9.549117 | < 1/R > | .469476 | < 1/R**2 > | .488052 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.750616 | -.14758044 |
| 2 | 1s | 10.488401 | .13386569 |
| 3 | 2s | 4.518878 | -.20039758 |
| 4 | 3s | 1.597822 | .79002552 |
| 5 | 4s | 2.957161 | .21282548 |
| 6 | 3s | 14.383732 | .00456637 |
| 7 | 5s | 1.369942 | .09447642 |
| 8 | 4s | 46.405426 | -.00004299 |
| ORB.ENERGY,a.u. | -.557120 | ||
| NORM | 1.000000 | < R > | 2.201111 | < R2 > | 5.645008 | < 1/R > | .605032 | < 1/R**2 > | 2.011808 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 13.391629 | .01207330 |
| 2 | 5p | 27.828732 | -.00074583 |
| 3 | 4p | 36.274703 | -.00028809 |
| 4 | 3p | .708747 | .00133499 |
| 5 | 3p | 52.652172 | -.00001777 |
| 6 | 5p | .908353 | -.00081578 |
| 7 | 2p | 7.171645 | .47814299 |
| 8 | 3p | 5.482551 | .48569396 |
| 9 | 4p | 4.349170 | .13566393 |
| 10 | 5p | 3.015438 | .00531094 |
| ORB.ENERGY,a.u. | -4.129300 | ||
| NORM | 1.000000 | < R > | .535466 | < R2 > | .359809 | < 1/R > | 2.456280 | < 1/R**2 > | 8.519887 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.388548 | .35168346 |
| 2 | 2s | 4.930434 | -.77279101 |
| 3 | 3s | 4.400010 | -.16934267 |
| 4 | 4s | 21.843450 | .00227817 |
| 5 | 2s | 6.483410 | -.18166700 |
| 6 | 3s | 14.101712 | .01025410 |
| 7 | 4s | 3.287600 | -.00434066 |
| 8 | 5s | 42.543829 | .00007135 |
| 9 | 5s | 1.583223 | -.00016427 |
| ORB.ENERGY,a.u. | -5.975800 | ||
| NORM | 1.000000 | < R > | .562900 | < R2 > | .377195 | < 1/R > | 2.590579 | < 1/R**2 > | 27.694626 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.577746 | 1.01499723 |
| 2 | 2s | 18.823545 | -.02466600 |
| 3 | 3s | 9.618254 | .02348882 |
| 4 | 4s | 48.906357 | -.00007945 |
| 5 | 4s | 27.265610 | .00096865 |
| 6 | 2s | 69.816188 | .00001923 |
| 7 | 5s | 11.880613 | -.00876952 |
| 8 | 3s | 2.660438 | .00060542 |
| 9 | 4s | 3.022502 | -.00049160 |
| ORB.ENERGY,a.u. | -68.001000 |
| NORM | 1.000000 | < R > | .111430 | < R2 > | .016701 | < 1/R > | 13.581181 | < 1/R**2 > | 372.383492 |
Total Energy= -288.85368639 a.u.
Kinetic Energy= 288.81519424 a.u.
Potential Energy= -577.66888062 a.u.
Virial Ratio = -2.00013328