(1s 2 2s 1 4d 1 ) 3 D F 5+
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 | 1.715036 | 1.37538897 |
| 2 | 4d | 1.503504 | -1.88468355 |
| 3 | 5d | 4.482026 | .00921542 |
| 4 | 3d | 4.345148 | .02093001 |
| 5 | 4d | 9.618415 | -.00106602 |
| 6 | 5d | 17.337908 | .00006648 |
| ORB.ENERGY,a.u. | -1.148700 | ||
| NORM | .999999 | < R > | 3.416745 | < R2 > | 13.356015 | < 1/R > | .386548 | < 1/R**2 > | .243414 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.320288 | .39220822 |
| 2 | 2s | 3.673518 | -.87582362 |
| 3 | 3s | 4.205243 | -.25194808 |
| 4 | 4s | 10.447463 | .02403669 |
| 5 | 3s | 11.932105 | .01038869 |
| 6 | 5s | 6.796280 | -.00614970 |
| 7 | 4s | 3.218837 | -.00638160 |
| 8 | 5s | 21.688110 | .00072904 |
| 9 | 3s | 1.885018 | .00140067 |
| ORB.ENERGY,a.u. | -6.417100 | ||
| NORM | 1.000000 | < R > | .779877 | < R2 > | .709482 | < 1/R > | 1.866367 | < 1/R**2 > | 14.065294 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.164226 | .86546403 |
| 2 | 1s | 12.171804 | .13629491 |
| 3 | 2s | 5.946243 | .03011932 |
| 4 | 3s | 7.440680 | -.03291197 |
| 5 | 4s | 18.822180 | .00318682 |
| 6 | 5s | 9.501896 | .00280427 |
| 7 | 5s | 26.030048 | -.00044514 |
| 8 | 3s | 19.673957 | -.00074101 |
| ORB.ENERGY,a.u. | -31.913000 |
| NORM | 1.000000 | < R > | .174253 | < R2 > | .040746 | < 1/R > | 8.677016 | < 1/R**2 > | 152.098232 |
Total Energy= -83.47830599 a.u.
Kinetic Energy= 83.42813310 a.u.
Potential Energy= -166.90643908 a.u.
Virial Ratio = -2.00060139