(1s 2 2s 2 3d 1 ) 2 D B 0
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 | .344967 | .93138464 |
| 2 | 3d | 1.398005 | .01363970 |
| 3 | 4d | .327391 | .06641723 |
| 4 | 5d | 1.124506 | .00888571 |
| ORB.ENERGY,a.u. | -.056170 | ||
| NORM | 1.000000 | < R > | 10.283795 | < R2 > | 121.410430 | < 1/R > | .114419 | < 1/R**2 > | .015992 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 4.621530 | .23290037 |
| 2 | 2s | 1.363244 | -.71662712 |
| 3 | 3s | 2.174910 | -.26199827 |
| 4 | 4s | 1.666303 | -.02539980 |
| 5 | 5s | 4.484353 | -.03628166 |
| 6 | 3s | 7.101490 | .00812967 |
| 7 | 5s | 16.368365 | -.00082781 |
| 8 | 4s | 24.240420 | -.00021277 |
| 9 | 3s | .496633 | -.00041948 |
| ORB.ENERGY,a.u. | -.687770 | ||
| NORM | 1.000000 | < R > | 1.799719 | < R2 > | 3.833676 | < 1/R > | .779676 | < 1/R**2 > | 2.411176 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.210776 | .73076161 |
| 2 | 1s | 7.022684 | .22100636 |
| 3 | 2s | 5.659725 | .07582539 |
| 4 | 3s | 5.064825 | -.01369292 |
| 5 | 4s | 8.891550 | .00381082 |
| 6 | 5s | 20.158064 | -.00001357 |
| 7 | 3s | 14.508008 | -.00047233 |
| ORB.ENERGY,a.u. | -7.824600 |
| NORM | 1.000000 | < R > | .325269 | < R2 > | .142684 | < 1/R > | 4.679181 | < 1/R**2 > | 44.605243 |
Total Energy= -24.29459626 a.u.
Kinetic Energy= 24.29374460 a.u.
Potential Energy= -48.58834086 a.u.
Virial Ratio = -2.00003506