(1s 2 3d 1 ) 2 D F 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | 2.335959 | 1.00430030 |
| 2 | 3d | 10.412491 | .00051521 |
| 3 | 4d | 3.211480 | -.00442364 |
| ORB.ENERGY,a.u. | -2.723900 | ||
| NORM | 1.000000 | < R > | 1.498644 | < R2 > | 2.567254 | < 1/R > | .778763 | < 1/R**2 > | .728322 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.071982 | .84752428 |
| 2 | 1s | 12.436410 | .14981502 |
| 3 | 2s | 10.710734 | .02067514 |
| 4 | 3s | 9.067288 | -.01636191 |
| 5 | 4s | 15.879471 | .00364991 |
| 6 | 5s | 57.606942 | -.00003794 |
| 7 | 5s | 9.158779 | -.00066360 |
| ORB.ENERGY,a.u. | -34.179000 |
| NORM | 1.000000 | < R > | .173951 | < R2 > | .040572 | < 1/R > | 8.687166 | < 1/R**2 > | 152.389883 |
Total Energy= -78.21558330 a.u.
Kinetic Energy= 78.20966696 a.u.
Potential Energy= -156.42525026 a.u.
Virial Ratio = -2.00007565