(1s 2 2s 2 2p 6 3d 1 ) 2 D Si 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | 3d- electron | |
| 1 | 3d | 1.223710 | 1.25755242 |
| 2 | 4d | 1.274087 | -.39075940 |
| 3 | 3d | 2.078351 | .27543328 |
| 4 | 4d | 2.525045 | -.14092146 |
| 5 | 5d | 4.258260 | -.01554109 |
| 6 | 3d | 6.126664 | .01108455 |
| 7 | 4d | 34.174883 | .00000787 |
| ORB.ENERGY,a.u. | -.919660 | ||
| NORM | 1.000000 | < R > | 2.466766 | < R2 > | 7.039833 | < 1/R > | .483159 | < 1/R**2 > | .291356 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.355848 | .46549407 |
| 2 | 3p | 5.592844 | .50456507 |
| 3 | 4p | 4.332888 | .18824465 |
| 4 | 5p | 3.196926 | .03541143 |
| 5 | 2p | 15.367271 | .00644111 |
| 6 | 5p | 31.053898 | -.00031433 |
| 7 | 3p | 2.691074 | -.07881780 |
| 8 | 4p | 41.711832 | -.00006329 |
| 9 | 4p | 1.182805 | .00010828 |
| 10 | 5p | .759003 | -.00002015 |
| ORB.ENERGY,a.u. | -5.466800 | ||
| NORM | 1.000000 | < R > | .531396 | < R2 > | .353260 | < 1/R > | 2.469506 | < 1/R**2 > | 8.597543 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.463959 | .34867675 |
| 2 | 2s | 5.544444 | -.82239134 |
| 3 | 3s | 4.626530 | -.30872279 |
| 4 | 4s | 18.433914 | .00668500 |
| 5 | 3s | 19.656072 | .00316011 |
| 6 | 4s | 2.311182 | -.00096899 |
| 7 | 5s | 36.997820 | .00020914 |
| 8 | 5s | 2.033197 | .00176319 |
| 9 | 2s | 109.905018 | .00000076 |
| 10 | 3s | 1.491334 | -.00186212 |
| ORB.ENERGY,a.u. | -7.379900 | ||
| NORM | 1.000000 | < R > | .561928 | < R2 > | .375613 | < 1/R > | 2.594221 | < 1/R**2 > | 27.762471 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.587765 | 1.01394668 |
| 2 | 2s | 19.344514 | -.02228223 |
| 3 | 3s | 9.850439 | .02000309 |
| 4 | 4s | 54.189231 | -.00039407 |
| 5 | 4s | 10.860464 | .00268492 |
| 6 | 5s | 70.821396 | .00012144 |
| 7 | 5s | 11.920655 | -.00860258 |
| 8 | 2s | 176.859377 | .00000105 |
| 9 | 2s | 4.804112 | .00071139 |
| ORB.ENERGY,a.u. | -69.510000 |
| NORM | 1.000000 | < R > | .111419 | < R2 > | .016697 | < 1/R > | 13.582153 | < 1/R**2 > | 372.427720 |
Total Energy= -286.10415396 a.u.
Kinetic Energy= 286.10070060 a.u.
Potential Energy= -572.20485457 a.u.
Virial Ratio = -2.00001207