(1s 2 2s 2 2p 6 3s 1 4d 1 ) 1 D S 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1242.
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 | 4d | 1.296378 | -3.12410005 |
| 2 | 5d | 2.014842 | -.18171391 |
| 3 | 4d | 4.483708 | .07257575 |
| 4 | 3d | 6.366746 | .02935432 |
| 5 | 5d | .869879 | -.00249605 |
| 6 | 5d | 27.775406 | -.00002839 |
| 7 | 3d | 11.070937 | .00036451 |
| 8 | 3d | 1.203044 | 2.64880508 |
| ORB.ENERGY,a.u. | -.832440 | ||
| NORM | 1.000003 | < R > | 3.847160 | < R2 > | 17.139548 | < 1/R > | .359593 | < 1/R**2 > | .231378 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.497900 | -.08527834 |
| 2 | 1s | 3.622522 | .04493031 |
| 3 | 1s | 13.067055 | .12777180 |
| 4 | 2s | 5.531809 | -.46580234 |
| 5 | 3s | 2.478065 | .80592623 |
| 6 | 4s | 3.428750 | .34598303 |
| 7 | 5s | 16.848836 | -.00622302 |
| 8 | 4s | 37.893494 | .00018053 |
| 9 | 3s | 87.869122 | .00000805 |
| ORB.ENERGY,a.u. | -2.601800 | ||
| NORM | 1.000000 | < R > | 1.443539 | < R2 > | 2.361877 | < 1/R > | .946696 | < 1/R**2 > | 5.293022 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.902987 | .44834377 |
| 2 | 3p | 6.999975 | .48703263 |
| 3 | 5p | 4.833028 | .01007317 |
| 4 | 4p | 5.785230 | .16002494 |
| 5 | 2p | 19.465387 | .00353313 |
| 6 | 5p | 38.036739 | -.00015522 |
| 7 | 3p | 89.301572 | .00000236 |
| 8 | 4p | .719763 | -.00030564 |
| 9 | 5p | .799843 | .00026922 |
| ORB.ENERGY,a.u. | -8.689900 | ||
| NORM | 1.000000 | < R > | .437852 | < R2 > | .237966 | < 1/R > | 2.970132 | < 1/R**2 > | 12.313902 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.939064 | .37066375 |
| 2 | 2s | 6.564237 | -.82579472 |
| 3 | 3s | 5.704707 | -.30036773 |
| 4 | 4s | 25.883508 | .00203071 |
| 5 | 3s | 16.071301 | .00828982 |
| 6 | 2s | 3.323084 | -.01541862 |
| 7 | 4s | 2.469275 | -.00044893 |
| 8 | 5s | 53.263024 | .00003275 |
| ORB.ENERGY,a.u. | -11.103000 | ||
| NORM | 1.000000 | < R > | .473933 | < R2 > | .266210 | < 1/R > | 3.084572 | < 1/R**2 > | 39.162757 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.602485 | 1.00994635 |
| 2 | 2s | 21.949274 | -.01867078 |
| 3 | 3s | 12.526941 | .01836032 |
| 4 | 3s | 73.450824 | -.00010728 |
| 5 | 4s | 9.989941 | .00183613 |
| 6 | 4s | 54.471440 | -.00036099 |
| 7 | 5s | 13.796799 | -.00440629 |
| 8 | 2s | 120.867729 | -.00000459 |
| 9 | 3s | 2.283486 | .00009785 |
| 10 | 5s | 3.117578 | -.00008945 |
| ORB.ENERGY,a.u. | -93.690000 |
| NORM | 1.000000 | < R > | .097123 | < R2 > | .012678 | < 1/R > | 15.569391 | < 1/R**2 > | 488.951845 |
Total Energy= -391.66316375 a.u.
Kinetic Energy= 391.60720068 a.u.
Potential Energy= -783.27036443 a.u.
Virial Ratio = -2.00014291