(1s 2 2s 2 2p 1 3d 1 ) 3 F C 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3332.
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 | .351829 | .87410437 |
| 2 | 3d | 1.452796 | .02280975 |
| 3 | 4d | .335560 | .12311582 |
| 4 | 5d | 1.123851 | .01367569 |
| 5 | 5d | 4.650519 | .00062383 |
| 6 | 4d | 8.777116 | .00008251 |
| ORB.ENERGY,a.u. | -.056221 | ||
| NORM | 1.000000 | < R > | 10.216972 | < R2 > | 120.138072 | < 1/R > | .115827 | < 1/R**2 > | .016626 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 1.527623 | .79347211 |
| 2 | 2p | 2.661684 | .22303166 |
| 3 | 2p | 5.930770 | .01483966 |
| 4 | 3p | .654379 | -.00848377 |
| 5 | 4p | 1.192921 | .02164576 |
| 6 | 4p | 10.053537 | -.00138577 |
| 7 | 5p | .721348 | .00519927 |
| 8 | 3p | 47.734667 | .00000745 |
| ORB.ENERGY,a.u. | -.711400 | ||
| NORM | 1.000000 | < R > | 1.475241 | < R2 > | 2.702864 | < 1/R > | .884216 | < 1/R**2 > | 1.101431 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 5.578980 | .24037302 |
| 2 | 2s | 1.559923 | -.75771405 |
| 3 | 3s | 2.863980 | -.27235470 |
| 4 | 4s | 11.513627 | .00232368 |
| 5 | 5s | 5.897766 | -.02791771 |
| 6 | 5s | 1.806935 | .02578939 |
| 7 | 4s | 27.482431 | .00003312 |
| 8 | 4s | 1.273381 | -.00362578 |
| ORB.ENERGY,a.u. | -1.056900 | ||
| NORM | 1.000000 | < R > | 1.475933 | < R2 > | 2.591326 | < 1/R > | .961009 | < 1/R**2 > | 3.715306 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 5.213036 | .71611058 |
| 2 | 1s | 8.200524 | .22614526 |
| 3 | 1s | 2.378460 | .00349997 |
| 4 | 2s | 6.450172 | .08054251 |
| 5 | 3s | 6.779135 | -.01401936 |
| 6 | 4s | 10.925714 | .00565114 |
| 7 | 5s | 42.330844 | -.00002669 |
| ORB.ENERGY,a.u. | -11.576000 |
| NORM | 1.000000 | < R > | .268102 | < R2 > | .096878 | < 1/R > | 5.668507 | < 1/R**2 > | 65.302876 |
Total Energy= -37.34903466 a.u.
Kinetic Energy= 37.34844559 a.u.
Potential Energy= -74.69748025 a.u.
Virial Ratio = -2.00001577