(1s 2 2s 2 3d 1 ) 2 D O 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 | 1.391444 | .92931351 |
| 2 | 3d | 3.250474 | .04531432 |
| 3 | 4d | 1.304072 | .03120475 |
| 4 | 5d | 2.965919 | .01960009 |
| 5 | 4d | 7.476623 | -.00110391 |
| ORB.ENERGY,a.u. | -.921130 | ||
| NORM | 1.000000 | < R > | 2.474700 | < R2 > | 7.063374 | < 1/R > | .477856 | < 1/R**2 > | .279598 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.080707 | .31545425 |
| 2 | 2s | 2.754926 | -.75093940 |
| 3 | 3s | 4.160765 | -.29599151 |
| 4 | 4s | 11.504289 | .01089182 |
| 5 | 5s | 3.836640 | -.02756501 |
| 6 | 3s | 10.076339 | .00591991 |
| 7 | 5s | 14.922726 | -.00180635 |
| 8 | 5s | 1.963565 | -.00050688 |
| ORB.ENERGY,a.u. | -3.571100 | ||
| NORM | 1.000000 | < R > | .941762 | < R2 > | 1.040845 | < 1/R > | 1.529613 | < 1/R**2 > | 9.432072 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.339504 | .73235147 |
| 2 | 1s | 10.645071 | .20424763 |
| 3 | 2s | 7.605226 | .09901627 |
| 4 | 3s | 8.497404 | -.02365671 |
| 5 | 4s | 15.214194 | .00447051 |
| 6 | 5s | 9.552127 | -.00189856 |
| ORB.ENERGY,a.u. | -23.904000 |
| NORM | 1.000000 | < R > | .197200 | < R2 > | .052217 | < 1/R > | 7.674722 | < 1/R**2 > | 119.146864 |
Total Energy= -69.18236995 a.u.
Kinetic Energy= 69.17886937 a.u.
Potential Energy= -138.36123932 a.u.
Virial Ratio = -2.00005060