(1s 2 2s 2 2p 6 3s 2 5d 1 ) 2 D S 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2252.
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 | 5d- electron | |
| 1 | 3d | 1.356517 | .62923678 |
| 2 | 4d | .863518 | -3.55905814 |
| 3 | 5d | .846118 | 3.58997950 |
| 4 | 3d | 2.928618 | .15184202 |
| 5 | 4d | 3.763790 | -.04759217 |
| 6 | 5d | 11.630440 | .00132046 |
| 7 | 3d | 9.369888 | .00227621 |
| ORB.ENERGY,a.u. | -.351200 | ||
| NORM | .999993 | < R > | 7.785628 | < R2 > | 68.923700 | < 1/R > | .183616 | < 1/R**2 > | .079312 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.637674 | -.26367794 |
| 2 | 1s | 11.881857 | .17094322 |
| 3 | 1s | 144.674403 | .00000705 |
| 4 | 2s | 5.678137 | -.27586587 |
| 5 | 3s | 2.431600 | .98389266 |
| 6 | 4s | 3.829705 | .19101802 |
| 7 | 5s | 50.286018 | -.00038806 |
| 8 | 3s | 54.159616 | -.00032829 |
| 9 | 5s | 1.428240 | .00100374 |
| 10 | 2s | .558110 | -.00039031 |
| ORB.ENERGY,a.u. | -2.301000 | ||
| NORM | 1.000000 | < R > | 1.491187 | < R2 > | 2.526383 | < 1/R > | .909742 | < 1/R**2 > | 4.818729 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 4p | 50.319606 | -.00006001 |
| 2 | 3p | 3.459334 | .00867741 |
| 3 | 2p | 8.786466 | .45779595 |
| 4 | 3p | 6.912580 | .48098729 |
| 5 | 5p | 5.522590 | .02831485 |
| 6 | 4p | 5.962416 | .12861084 |
| 7 | 2p | 17.873876 | .00508023 |
| 8 | 5p | 36.105149 | -.00033833 |
| ORB.ENERGY,a.u. | -8.184600 | ||
| NORM | 1.000000 | < R > | .439117 | < R2 > | .239589 | < 1/R > | 2.963873 | < 1/R**2 > | 12.269271 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.017651 | .36760836 |
| 2 | 2s | 6.292325 | -.76675124 |
| 3 | 3s | 5.304492 | -.16151931 |
| 4 | 4s | 21.535225 | .00301669 |
| 5 | 2s | 5.409610 | -.19516760 |
| 6 | 3s | 19.421569 | .00491414 |
| 7 | 5s | 39.320564 | .00019717 |
| 8 | 5s | 3.173840 | -.00226321 |
| 9 | 4s | 2.776123 | .00250677 |
| 10 | 2s | 82.791283 | .00000419 |
| ORB.ENERGY,a.u. | -10.436000 | ||
| NORM | 1.000000 | < R > | .473466 | < R2 > | .265572 | < 1/R > | 3.087164 | < 1/R**2 > | 39.222203 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.584910 | 1.01163615 |
| 2 | 2s | 19.818740 | -.01854023 |
| 3 | 3s | 14.038468 | .01696052 |
| 4 | 4s | 59.230664 | -.00056755 |
| 5 | 4s | 6.411631 | .00245797 |
| 6 | 5s | 74.417514 | .00019752 |
| 7 | 5s | 7.049718 | -.00174874 |
| 8 | 2s | 26.113924 | -.00352851 |
| 9 | 3s | 114.122418 | -.00001471 |
| ORB.ENERGY,a.u. | -92.967000 |
| NORM | 1.000000 | < R > | .097124 | < R2 > | .012678 | < 1/R > | 15.569180 | < 1/R**2 > | 488.938737 |
Total Energy= -393.72202994 a.u.
Kinetic Energy= 393.72089259 a.u.
Potential Energy= -787.44292253 a.u.
Virial Ratio = -2.00000289