(1s 2 2s 2 2p 6 3s 2 5d 1 ) 2 D Si +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2252.
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 | 5d- electron | |
| 1 | 3d | 1.504978 | .13192329 |
| 2 | 4d | .420028 | -3.96747920 |
| 3 | 5d | .419182 | 3.96990400 |
| 4 | 3d | .665976 | .69517143 |
| 5 | 4d | 1.843172 | -.04170491 |
| 6 | 5d | 4.403318 | .00316586 |
| 7 | 3d | 5.172313 | .00531775 |
| ORB.ENERGY,a.u. | -.086735 | ||
| NORM | 1.000000 | < R > | 15.726730 | < R2 > | 282.024573 | < 1/R > | .092425 | < 1/R**2 > | .020822 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 6.313370 | -.09801284 |
| 2 | 1s | 9.982763 | .17058151 |
| 3 | 1s | 94.498592 | .00007505 |
| 4 | 2s | 4.560491 | -.32278696 |
| 5 | 3s | 1.708305 | .83419903 |
| 6 | 4s | 2.871796 | .22944420 |
| 7 | 5s | 42.525812 | -.00029135 |
| 8 | 2s | 65.496467 | .00020524 |
| 9 | 5s | 1.163113 | .00136678 |
| ORB.ENERGY,a.u. | -.961360 | ||
| NORM | 1.000000 | < R > | 1.991301 | < R2 > | 4.532493 | < 1/R > | .667248 | < 1/R**2 > | 2.489328 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.108065 | .48714850 |
| 2 | 3p | 5.418289 | .48543889 |
| 3 | 4p | 4.283359 | .12595310 |
| 4 | 5p | 2.918213 | .00315139 |
| 5 | 2p | 13.321130 | .01259468 |
| 6 | 5p | 28.761854 | -.00066753 |
| 7 | 4p | 38.079470 | -.00019423 |
| 8 | 2p | 85.933678 | .00000144 |
| ORB.ENERGY,a.u. | -4.476200 | ||
| NORM | 1.000000 | < R > | .534641 | < R2 > | .358441 | < 1/R > | 2.458918 | < 1/R**2 > | 8.535257 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.462412 | .34890024 |
| 2 | 2s | 4.946658 | -.76786804 |
| 3 | 3s | 4.406545 | -.17045012 |
| 4 | 3s | 19.342575 | .00628460 |
| 5 | 2s | 6.384959 | -.18248839 |
| 6 | 4s | 16.985924 | .00742187 |
| 7 | 5s | 49.057943 | -.00005891 |
| 8 | 4s | 3.689013 | -.00358882 |
| 9 | 2s | 49.562523 | .00006412 |
| ORB.ENERGY,a.u. | -6.353600 | ||
| NORM | 1.000000 | < R > | .561828 | < R2 > | .375558 | < 1/R > | 2.595183 | < 1/R**2 > | 27.785023 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.578282 | 1.01498756 |
| 2 | 2s | 18.787327 | -.02462621 |
| 3 | 3s | 9.556764 | .02363010 |
| 4 | 4s | 51.767865 | -.00009308 |
| 5 | 4s | 26.611236 | .00104149 |
| 6 | 2s | 85.758235 | .00000878 |
| 7 | 5s | 11.826015 | -.00906130 |
| 8 | 3s | 4.254106 | .00016922 |
| ORB.ENERGY,a.u. | -68.392000 |
| NORM | 1.000000 | < R > | .111420 | < R2 > | .016697 | < 1/R > | 13.581979 | < 1/R**2 > | 372.416722 |
Total Energy= -288.08324026 a.u.
Kinetic Energy= 288.08268898 a.u.
Potential Energy= -576.16592924 a.u.
Virial Ratio = -2.00000191