(1s 2 2s 1 3d 1 ) 1 D C 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1232.
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 | .981691 | 1.01941784 |
| 2 | 4d | 2.892629 | -.01079369 |
| 3 | 3d | 2.808845 | .01279363 |
| 4 | 5d | 4.666190 | .00237290 |
| 5 | 5d | 1.052182 | -.02336613 |
| 6 | 4d | 15.928495 | .00001349 |
| ORB.ENERGY,a.u. | -.496380 | ||
| NORM | 1.000000 | < R > | 3.528311 | < R2 > | 14.230603 | < 1/R > | .331217 | < 1/R**2 > | .132333 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 5.062471 | .32838300 |
| 2 | 2s | 2.191407 | -.85434796 |
| 3 | 3s | 2.469464 | -.21831601 |
| 4 | 4s | 8.845271 | .00828929 |
| 5 | 3s | 7.413567 | .01384579 |
| 6 | 5s | 4.668409 | -.03316252 |
| 7 | 4s | 5.788921 | .02285642 |
| 8 | 5s | 22.055307 | .00007926 |
| 9 | 3s | .656772 | .00029078 |
| ORB.ENERGY,a.u. | -1.972900 | ||
| NORM | 1.000000 | < R > | 1.279374 | < R2 > | 1.910286 | < 1/R > | 1.117821 | < 1/R**2 > | 5.031761 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 5.281286 | .88484758 |
| 2 | 1s | 8.618863 | .12375866 |
| 3 | 2s | 4.409506 | .01980021 |
| 4 | 3s | 6.551728 | -.02334030 |
| 5 | 4s | 10.969823 | .00580465 |
| 6 | 5s | 6.266176 | -.00579090 |
| 7 | 5s | 43.770534 | -.00002126 |
| 8 | 4s | 2.734763 | .00059850 |
| ORB.ENERGY,a.u. | -12.472000 |
| NORM | 1.000000 | < R > | .267353 | < R2 > | .096237 | < 1/R > | 5.679125 | < 1/R**2 > | 65.497035 |
Total Energy= -35.28152352 a.u.
Kinetic Energy= 35.22243412 a.u.
Potential Energy= -70.50395764 a.u.
Virial Ratio = -2.00167761