(1s 2 2s 1 3d 1 ) 3 D F 5+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
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 | 2.091471 | .95990681 |
| 2 | 3d | 6.968134 | .00429996 |
| 3 | 4d | 4.910766 | .02109807 |
| 4 | 5d | 2.075290 | .03622547 |
| 5 | 5d | 1.873888 | -.00646966 |
| 6 | 5d | 13.148001 | -.00035223 |
| ORB.ENERGY,a.u. | -2.057700 | ||
| NORM | 1.000000 | < R > | 1.677723 | < R2 > | 3.233091 | < 1/R > | .700033 | < 1/R**2 > | .593272 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.308830 | .39023410 |
| 2 | 2s | 3.670043 | -.87521723 |
| 3 | 3s | 4.250059 | -.25220404 |
| 4 | 4s | 10.203816 | .02802468 |
| 5 | 3s | 12.291267 | .01020849 |
| 6 | 5s | 3.802513 | -.01945863 |
| 7 | 5s | 19.344315 | .00099978 |
| 8 | 3s | 30.479899 | -.00007140 |
| ORB.ENERGY,a.u. | -6.134400 | ||
| NORM | 1.000000 | < R > | .785686 | < R2 > | .721346 | < 1/R > | 1.852781 | < 1/R**2 > | 13.874323 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.167031 | .86514211 |
| 2 | 1s | 12.155309 | .13651519 |
| 3 | 2s | 5.876504 | .03000758 |
| 4 | 3s | 7.346696 | -.03314428 |
| 5 | 4s | 18.717956 | .00332771 |
| 6 | 5s | 9.378795 | .00324370 |
| 7 | 5s | 25.726319 | -.00046213 |
| 8 | 3s | 19.316731 | -.00077057 |
| ORB.ENERGY,a.u. | -31.913000 |
| NORM | 1.000000 | < R > | .174248 | < R2 > | .040744 | < 1/R > | 8.677174 | < 1/R**2 > | 152.102787 |
Total Energy= -84.48113472 a.u.
Kinetic Energy= 84.33713726 a.u.
Potential Energy= -168.81827198 a.u.
Virial Ratio = -2.00170740