(1s 2 2s 1 3d 1 ) 3 D O 4+
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 | 1.744990 | .96123445 |
| 2 | 3d | 5.673116 | .00570663 |
| 3 | 4d | 4.104379 | .02462979 |
| 4 | 5d | 1.720940 | .03314075 |
| 5 | 5d | 11.174634 | -.00047285 |
| 6 | 4d | 1.399576 | -.00782228 |
| ORB.ENERGY,a.u. | -1.432800 | ||
| NORM | 1.000000 | < R > | 2.003638 | < R2 > | 4.614804 | < 1/R > | .586814 | < 1/R**2 > | .417541 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.579257 | .37142388 |
| 2 | 2s | 3.169010 | -.86607921 |
| 3 | 3s | 3.733112 | -.24892001 |
| 4 | 4s | 8.764799 | .02793354 |
| 5 | 3s | 10.231716 | .01625526 |
| 6 | 5s | 3.311009 | -.02308397 |
| 7 | 5s | 29.351618 | -.00032844 |
| 8 | 4s | 43.674949 | -.00008153 |
| ORB.ENERGY,a.u. | -4.502600 | ||
| NORM | 1.000000 | < R > | .904276 | < R2 > | .955912 | < 1/R > | 1.603035 | < 1/R**2 > | 10.385535 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.231608 | .87504190 |
| 2 | 1s | 10.991631 | .12758340 |
| 3 | 2s | 4.909243 | .02748239 |
| 4 | 3s | 6.193482 | -.03254307 |
| 5 | 4s | 16.325943 | .00366703 |
| 6 | 5s | 8.029378 | .00505859 |
| 7 | 5s | 21.782858 | -.00061001 |
| 8 | 3s | 17.874589 | -.00079144 |
| ORB.ENERGY,a.u. | -24.429000 |
| NORM | 1.000000 | < R > | .197132 | < R2 > | .052190 | < 1/R > | 7.677780 | < 1/R**2 > | 119.237219 |
Total Energy= -65.72456210 a.u.
Kinetic Energy= 65.61082827 a.u.
Potential Energy= -131.33539037 a.u.
Virial Ratio = -2.00173346