(1s 2 2s 2 2p 3 3d 1 ) 3 D O 0
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 | .335682 | .98715738 |
| 2 | 3d | 2.724906 | .00151265 |
| 3 | 4d | 1.803393 | .00103108 |
| 4 | 5d | .369710 | .01463612 |
| ORB.ENERGY,a.u. | -.055603 | ||
| NORM | 1.000000 | < R > | 10.482157 | < R2 > | 125.623562 | < 1/R > | .111411 | < 1/R**2 > | .014939 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.018346 | .72078230 |
| 2 | 2p | 3.529601 | .28846770 |
| 3 | 2p | 7.594243 | .02036429 |
| 4 | 3p | 1.172751 | -.00420179 |
| 5 | 4p | 1.749471 | .03161129 |
| 6 | 5p | 9.672854 | .00385799 |
| ORB.ENERGY,a.u. | -1.095400 | ||
| NORM | 1.000000 | < R > | 1.077837 | < R2 > | 1.460075 | < 1/R > | 1.225702 | < 1/R**2 > | 2.140154 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.734846 | .29209385 |
| 2 | 2s | 2.837520 | -.83233278 |
| 3 | 3s | 2.161692 | -.30041797 |
| 4 | 3s | 9.206405 | .01513544 |
| 5 | 4s | 9.530188 | .00777610 |
| 6 | 5s | 2.177564 | .03199481 |
| 7 | 5s | 36.940192 | -.00005390 |
| 8 | 4s | 1.586443 | -.01427597 |
| 9 | 3s | 1.034266 | .00265148 |
| 10 | 2s | 52.227126 | .00000611 |
| ORB.ENERGY,a.u. | -.991290 | ||
| NORM | 1.000000 | < R > | 1.089335 | < R2 > | 1.421429 | < 1/R > | 1.319783 | < 1/R**2 > | 7.126478 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.132207 | .84494829 |
| 2 | 1s | 10.474233 | .16189848 |
| 3 | 2s | 6.266770 | -.00621975 |
| 4 | 3s | 4.019598 | .00206711 |
| 5 | 4s | 14.851015 | .00494897 |
| 6 | 5s | 8.121866 | .00205652 |
| 7 | 3s | 39.883211 | -.00003112 |
| ORB.ENERGY,a.u. | -19.982000 |
| NORM | 1.000000 | < R > | .198487 | < R2 > | .053072 | < 1/R > | 7.644327 | < 1/R**2 > | 118.430901 |
Total Energy= -74.42922735 a.u.
Kinetic Energy= 74.42821559 a.u.
Potential Energy= -148.85744294 a.u.
Virial Ratio = -2.00001359