(1s 2 2s 2 2p 1 4d 1 ) 3 D S 10+
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 | 3.197238 | 1.31074450 |
| 2 | 4d | 2.748446 | -1.82152626 |
| 3 | 3d | 6.714433 | .03691988 |
| 4 | 5d | 9.701172 | -.00523841 |
| 5 | 4d | 32.653406 | .00007353 |
| 6 | 5d | 2.271467 | .00526288 |
| 7 | 3d | 48.642416 | .00000692 |
| ORB.ENERGY,a.u. | -3.872400 | ||
| NORM | 1.000000 | < R > | 1.856481 | < R2 > | 3.947051 | < 1/R > | .713595 | < 1/R**2 > | .833626 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.663089 | 1.09529313 |
| 2 | 3p | 8.347495 | -.10965522 |
| 3 | 2p | 14.726873 | .01418532 |
| 4 | 5p | 14.423848 | .00323101 |
| 5 | 4p | 27.087257 | -.00156242 |
| 6 | 5p | 4.751347 | .00157356 |
| 7 | 3p | 33.020951 | -.00029201 |
| ORB.ENERGY,a.u. | -20.018000 | ||
| NORM | 1.000000 | < R > | .367781 | < R2 > | .163684 | < 1/R > | 3.435150 | < 1/R**2 > | 15.956305 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.764154 | .37883759 |
| 2 | 2s | 6.110360 | -.81147219 |
| 3 | 3s | 8.816177 | -.28388926 |
| 4 | 4s | 29.946168 | .00120816 |
| 5 | 5s | 17.227451 | -.01003001 |
| 6 | 5s | 6.750831 | .01720364 |
| ORB.ENERGY,a.u. | -19.943000 | ||
| NORM | 1.000000 | < R > | .424500 | < R2 > | .210815 | < 1/R > | 3.459386 | < 1/R**2 > | 48.387687 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.171210 | .93479236 |
| 2 | 1s | 23.769298 | .06281755 |
| 3 | 2s | 14.265671 | .02437588 |
| 4 | 3s | 22.991396 | -.00880422 |
| 5 | 4s | 19.045295 | -.01185810 |
| 6 | 5s | 41.305176 | .00072770 |
| 7 | 5s | 7.572443 | .00003209 |
| 8 | 3s | 71.885768 | -.00003484 |
| ORB.ENERGY,a.u. | -106.510000 |
| NORM | 1.000000 | < R > | .096361 | < R2 > | .012435 | < 1/R > | 15.647490 | < 1/R**2 > | 492.757600 |
Total Energy= -320.26315157 a.u.
Kinetic Energy= 320.25571214 a.u.
Potential Energy= -640.51886371 a.u.
Virial Ratio = -2.00002323