(1s 2 3d 1 ) 2 D O 5+
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 | 2.002441 | 1.00463195 |
| 2 | 3d | 9.155387 | .00053547 |
| 3 | 4d | 2.773798 | -.00476162 |
| ORB.ENERGY,a.u. | -2.001200 | ||
| NORM | 1.000000 | < R > | 1.748366 | < R2 > | 3.494124 | < 1/R > | .667541 | < 1/R**2 > | .535167 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.365045 | .73007369 |
| 2 | 1s | 10.608335 | .20548623 |
| 3 | 2s | 7.659926 | .09845173 |
| 4 | 3s | 8.177322 | -.02378729 |
| 5 | 4s | 14.376451 | .00453203 |
| 6 | 5s | 60.637263 | -.00001996 |
| 7 | 5s | 8.290579 | -.00035061 |
| ORB.ENERGY,a.u. | -26.404000 |
| NORM | 1.000000 | < R > | .196772 | < R2 > | .051955 | < 1/R > | 7.687208 | < 1/R**2 > | 119.477095 |
Total Energy= -61.11721111 a.u.
Kinetic Energy= 61.11213700 a.u.
Potential Energy= -122.22934811 a.u.
Virial Ratio = -2.00008303