(1s 2 2s 2 2p 4 ) 1 S Si 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1021.
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 | 2p- electron | |
| 1 | 2p | 5.049715 | 1.42370768 |
| 2 | 3p | 6.648224 | -.50577458 |
| 3 | 4p | 8.188555 | .07476143 |
| 4 | 5p | 4.676913 | .02410471 |
| 5 | 5p | 31.509409 | -.00022524 |
| 6 | 3p | 16.171492 | -.00353838 |
| 7 | 3p | 3.382308 | -.00930245 |
| ORB.ENERGY,a.u. | -8.460700 | ||
| NORM | 1.000000 | < R > | .487896 | < R2 > | .293392 | < 1/R > | 2.646431 | < 1/R**2 > | 9.708515 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.194106 | .38153694 |
| 2 | 2s | 5.653905 | -.91942232 |
| 3 | 3s | 5.037056 | -.24297877 |
| 4 | 4s | 9.637197 | .01498522 |
| 5 | 3s | 13.824557 | .02145153 |
| 6 | 5s | 30.770077 | .00044768 |
| 7 | 2s | 58.709636 | .00001674 |
| ORB.ENERGY,a.u. | -10.422000 | ||
| NORM | 1.000000 | < R > | .532502 | < R2 > | .334565 | < 1/R > | 2.738608 | < 1/R**2 > | 30.699811 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.145666 | .92327232 |
| 2 | 1s | 20.157199 | .07562318 |
| 3 | 2s | 11.143740 | .01887911 |
| 4 | 3s | 16.367930 | -.01549343 |
| 5 | 4s | 25.343954 | .00314435 |
| 6 | 5s | 48.111553 | .00011956 |
| 7 | 5s | 9.076040 | .00065893 |
| ORB.ENERGY,a.u. | -74.117000 |
| NORM | 1.000000 | < R > | .111156 | < R2 > | .016598 | < 1/R > | 13.601852 | < 1/R**2 > | 373.254236 |
Total Energy= -271.61354472 a.u.
Kinetic Energy= 271.08754259 a.u.
Potential Energy= -542.70108730 a.u.
Virial Ratio = -2.00194034