(1s 2 2s 1 4d 1 ) 3 D S 12+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3242.
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 | 4d- electron | |
| 1 | 3d | 3.668193 | 1.42858268 |
| 2 | 4d | 3.232573 | -1.92662797 |
| 3 | 3d | 8.227561 | .01442336 |
| 4 | 5d | 2.491979 | .00289589 |
| 5 | 4d | 15.528111 | -.00116083 |
| ORB.ENERGY,a.u. | -5.346300 | ||
| NORM | 1.000000 | < R > | 1.594131 | < R2 > | 2.905158 | < 1/R > | .825526 | < 1/R**2 > | 1.100045 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.045051 | .43063572 |
| 2 | 2s | 6.965410 | -.81160649 |
| 3 | 3s | 8.242535 | -.30419584 |
| 4 | 5s | 14.327862 | -.02267053 |
| 5 | 4s | 29.302844 | .00507706 |
| 6 | 5s | 39.209396 | -.00128058 |
| 7 | 4s | 5.955513 | .00108194 |
| 8 | 3s | 71.530466 | .00003567 |
| ORB.ENERGY,a.u. | -25.194000 | ||
| NORM | 1.000000 | < R > | .407812 | < R2 > | .193960 | < 1/R > | 3.619965 | < 1/R**2 > | 52.790400 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.409479 | .93895586 |
| 2 | 1s | 24.325291 | .04855411 |
| 3 | 2s | 18.797044 | .01667223 |
| 4 | 3s | 11.361051 | .00146873 |
| 5 | 4s | 64.971461 | -.00042666 |
| 6 | 5s | 87.097586 | .00015586 |
| 7 | 5s | 7.620809 | .00008234 |
| ORB.ENERGY,a.u. | -112.530000 |
| NORM | 1.000000 | < R > | .096120 | < R2 > | .012363 | < 1/R > | 15.674844 | < 1/R**2 > | 494.148914 |
Total Energy= -277.45074506 a.u.
Kinetic Energy= 277.33637636 a.u.
Potential Energy= -554.78712142 a.u.
Virial Ratio = -2.00041238