(1s 2 2s 2 2p 3 3d 1 ) 3 D Si 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
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 | 2.395023 | 1.07404245 |
| 2 | 3d | 6.684088 | .02178825 |
| 3 | 4d | 2.969681 | -.08402865 |
| 4 | 5d | 24.481717 | -.00002828 |
| 5 | 4d | 37.097541 | .00001093 |
| 6 | 5d | 1.562644 | .00035318 |
| ORB.ENERGY,a.u. | -2.781600 | ||
| NORM | 1.000000 | < R > | 1.443593 | < R2 > | 2.398412 | < 1/R > | .817389 | < 1/R**2 > | .817035 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.245967 | 1.36477197 |
| 2 | 3p | 6.686165 | -.46172908 |
| 3 | 4p | 8.185639 | .09188924 |
| 4 | 5p | 23.376857 | -.00249076 |
| 5 | 4p | 3.430959 | .01157016 |
| 6 | 4p | 29.963391 | -.00137633 |
| 7 | 5p | 3.479121 | -.00658517 |
| 8 | 3p | 2.032256 | .00055111 |
| 9 | 3p | 40.640559 | -.00013549 |
| ORB.ENERGY,a.u. | -10.175000 | ||
| NORM | 1.000000 | < R > | .462924 | < R2 > | .261852 | < 1/R > | 2.760873 | < 1/R**2 > | 10.448379 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.217539 | .38927887 |
| 2 | 2s | 5.855597 | -.85022899 |
| 3 | 3s | 5.542015 | -.28591201 |
| 4 | 4s | 23.150216 | .00210696 |
| 5 | 3s | 13.439693 | .01597215 |
| 6 | 5s | 5.445778 | -.01598374 |
| ORB.ENERGY,a.u. | -10.422000 | ||
| NORM | 1.000000 | < R > | .521015 | < R2 > | .319595 | < 1/R > | 2.802291 | < 1/R**2 > | 32.043655 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.171170 | .92665780 |
| 2 | 1s | 20.337843 | .07189572 |
| 3 | 2s | 11.827489 | .01816292 |
| 4 | 3s | 16.614257 | -.01485279 |
| 5 | 4s | 25.879047 | .00300391 |
| 6 | 5s | 48.040670 | .00008424 |
| 7 | 5s | 10.071639 | .00072278 |
| ORB.ENERGY,a.u. | -74.117000 |
| NORM | 1.000000 | < R > | .110995 | < R2 > | .016539 | < 1/R > | 13.614151 | < 1/R**2 > | 373.774229 |
Total Energy= -265.47792150 a.u.
Kinetic Energy= 265.41057833 a.u.
Potential Energy= -530.88849983 a.u.
Virial Ratio = -2.00025373