(1s 2 2s 2 2p 6 3s 2 3p 5 3d 1 ) 1 F Ar 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1332.
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 | .363155 | 1.16502179 |
| 2 | 4d | .472063 | -.20137467 |
| 3 | 3d | 1.481504 | .34081969 |
| 4 | 4d | 1.842973 | -.39477944 |
| 5 | 5d | 2.203601 | .13338484 |
| 6 | 3d | 6.627175 | .00241485 |
| 7 | 4d | 19.655524 | .00005116 |
| 8 | 5d | .334216 | .01970155 |
| ORB.ENERGY,a.u. | -.058398 | ||
| NORM | 1.000000 | < R > | 9.513378 | < R2 > | 105.972195 | < 1/R > | .130162 | < 1/R**2 > | .024299 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 5.237781 | .30096321 |
| 2 | 2p | 1.652425 | -.94699426 |
| 3 | 3p | 3.179033 | -.17039158 |
| 4 | 2p | 7.898269 | .18067164 |
| 5 | 3p | 9.620599 | -.06417188 |
| 6 | 4p | 25.109143 | -.00090970 |
| 7 | 4p | 1.409045 | -.03763972 |
| 8 | 5p | 50.538835 | -.00002473 |
| 9 | 3p | 1.282923 | .03491313 |
| 10 | 3p | 31.873259 | -.00021599 |
| ORB.ENERGY,a.u. | -.542220 | ||
| NORM | 1.000000 | < R > | 1.560148 | < R2 > | 2.868406 | < 1/R > | .862709 | < 1/R**2 > | 1.650422 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.286470 | .81263966 |
| 2 | 1s | 10.257637 | .17091612 |
| 3 | 2s | 5.407817 | -.67756343 |
| 4 | 3s | 2.827728 | .45068741 |
| 5 | 4s | 5.545067 | .05910067 |
| 6 | 2s | 10.383755 | -.15249066 |
| 7 | 2s | 16.739317 | -.00918173 |
| 8 | 5s | 1.821602 | -.04987017 |
| 9 | 4s | 31.169907 | .00061884 |
| ORB.ENERGY,a.u. | -1.228000 | ||
| NORM | 1.000000 | < R > | 1.381987 | < R2 > | 2.204397 | < 1/R > | .988453 | < 1/R**2 > | 5.722244 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.929653 | .47310576 |
| 2 | 3p | 8.056860 | .47294308 |
| 3 | 4p | 6.733108 | .14364145 |
| 4 | 5p | 5.298756 | .01114682 |
| 5 | 2p | 20.933504 | .00547032 |
| 6 | 5p | 15.949129 | -.00567640 |
| 7 | 3p | 44.043260 | .00005584 |
| 8 | 3p | 2.024845 | .00182794 |
| ORB.ENERGY,a.u. | -9.149100 | ||
| NORM | 1.000000 | < R > | .375603 | < R2 > | .174712 | < 1/R > | 3.448760 | < 1/R**2 > | 16.517156 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 14.343426 | .38923316 |
| 2 | 2s | 7.634512 | -.82053466 |
| 3 | 3s | 6.808384 | -.29465443 |
| 4 | 4s | 30.786825 | .00337528 |
| 5 | 3s | 14.440703 | .01383696 |
| 6 | 2s | 4.008167 | -.04578745 |
| 7 | 5s | 2.984763 | -.00537382 |
| 8 | 5s | 41.237972 | -.00056236 |
| 9 | 2s | 106.289052 | -.00000283 |
| 10 | 4s | 2.699467 | .00611414 |
| ORB.ENERGY,a.u. | -12.019000 | ||
| NORM | 1.000000 | < R > | .412082 | < R2 > | .201003 | < 1/R > | 3.556904 | < 1/R**2 > | 52.021825 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 17.580403 | 1.00987073 |
| 2 | 2s | 22.430589 | -.01729942 |
| 3 | 3s | 14.908188 | .01755747 |
| 4 | 4s | 51.032685 | -.00050579 |
| 5 | 4s | 12.557722 | .00288654 |
| 6 | 5s | 60.230603 | .00012313 |
| 7 | 5s | 15.991851 | -.00410156 |
| 8 | 2s | 34.415145 | -.00228276 |
| 9 | 2s | 84.923272 | .00004487 |
| 10 | 5s | 3.961646 | -.00003460 |
| ORB.ENERGY,a.u. | -117.850000 |
| NORM | 1.000000 | < R > | .086101 | < R2 > | .009959 | < 1/R > | 17.553543 | < 1/R**2 > | 621.142535 |
Total Energy= -526.33388664 a.u.
Kinetic Energy= 526.33295093 a.u.
Potential Energy= -1052.66683757 a.u.
Virial Ratio = -2.00000178