(1s 2 2s 2 2p 3 ) 2 D F 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2221.
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 | 2.508409 | .74778796 |
| 2 | 2p | 4.655497 | .24741314 |
| 3 | 2p | 10.712202 | .00589538 |
| 4 | 3p | 1.673308 | .04907719 |
| 5 | 4p | 1.525759 | -.02010868 |
| 6 | 4p | 4.931987 | .01975297 |
| 7 | 5p | 20.979868 | -.00022133 |
| 8 | 5p | 1.390959 | .00390684 |
| ORB.ENERGY,a.u. | -2.116400 | ||
| NORM | 1.000000 | < R > | .889589 | < R2 > | .988020 | < 1/R > | 1.473925 | < 1/R**2 > | 3.067614 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.482343 | .31625522 |
| 2 | 2s | 3.329375 | -.84282978 |
| 3 | 3s | 2.758443 | -.26993235 |
| 4 | 4s | 11.438288 | .00554841 |
| 5 | 3s | 9.583707 | .01565629 |
| 6 | 5s | 3.911399 | -.00732748 |
| 7 | 5s | 23.250071 | .00039856 |
| ORB.ENERGY,a.u. | -2.543200 | ||
| NORM | 1.000000 | < R > | .919220 | < R2 > | 1.005555 | < 1/R > | 1.568291 | < 1/R**2 > | 10.062620 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.270380 | .68896358 |
| 2 | 1s | 12.218046 | .22147055 |
| 3 | 1s | 2.544410 | .00658617 |
| 4 | 2s | 9.066893 | .12787654 |
| 5 | 3s | 10.325437 | -.02772699 |
| 6 | 4s | 17.108022 | .00370765 |
| 7 | 5s | 4.612463 | -.00147248 |
| 8 | 5s | 57.325846 | -.00001579 |
| ORB.ENERGY,a.u. | -27.478000 |
| NORM | 1.000000 | < R > | .175492 | < R2 > | .041455 | < 1/R > | 8.637542 | < 1/R**2 > | 151.020361 |
Total Energy= -97.60761635 a.u.
Kinetic Energy= 97.43637429 a.u.
Potential Energy= -195.04399064 a.u.
Virial Ratio = -2.00175748