(1s 2 3d 1 ) 2 D B 2+
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 | 1.001368 | 1.00519689 |
| 2 | 3d | 5.317864 | .00053002 |
| 3 | 4d | 1.427180 | -.00533299 |
| ORB.ENERGY,a.u. | -.500230 | ||
| NORM | 1.000000 | < R > | 3.497052 | < R2 > | 13.978745 | < 1/R > | .333736 | < 1/R**2 > | .133770 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.223154 | .73088194 |
| 2 | 1s | 7.062948 | .21859846 |
| 3 | 2s | 5.739973 | .07700410 |
| 4 | 3s | 5.492217 | -.01330575 |
| 5 | 4s | 8.485992 | .00595446 |
| 6 | 5s | 31.015939 | -.00008064 |
| 7 | 5s | 4.978350 | -.00219546 |
| ORB.ENERGY,a.u. | -7.918400 |
| NORM | 1.000000 | < R > | .324505 | < R2 > | .141904 | < 1/R > | 4.687366 | < 1/R**2 > | 44.737871 |
Total Energy= -22.48899209 a.u.
Kinetic Energy= 22.48645460 a.u.
Potential Energy= -44.97544669 a.u.
Virial Ratio = -2.00011285