(1s 2 2s 2 2p 1 3d 1 ) 3 D C 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 | .352303 | .91240061 |
| 2 | 3d | 1.386657 | .00972540 |
| 3 | 4d | .332124 | .08544651 |
| 4 | 5d | 1.045365 | .01170495 |
| 5 | 4d | 3.822041 | .00053000 |
| 6 | 5d | 14.197562 | .00002584 |
| ORB.ENERGY,a.u. | -.057058 | ||
| NORM | 1.000000 | < R > | 10.131830 | < R2 > | 117.848926 | < 1/R > | .116002 | < 1/R**2 > | .016373 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 1.573064 | .70066854 |
| 2 | 2p | 2.323588 | .35939623 |
| 3 | 2p | 6.834504 | .00847498 |
| 4 | 3p | 2.830511 | -.08614387 |
| 5 | 4p | 1.603711 | .06253951 |
| 6 | 4p | 9.626469 | -.00067813 |
| 7 | 5p | .524306 | -.00054767 |
| ORB.ENERGY,a.u. | -.712240 | ||
| NORM | 1.000000 | < R > | 1.473690 | < R2 > | 2.693284 | < 1/R > | .884495 | < 1/R**2 > | 1.101769 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 5.579042 | .24037401 |
| 2 | 2s | 1.559833 | -.75756291 |
| 3 | 3s | 2.864009 | -.27237524 |
| 4 | 4s | 11.547550 | .00230030 |
| 5 | 5s | 5.894818 | -.02800263 |
| 6 | 5s | 1.801925 | .02617119 |
| 7 | 4s | 27.993358 | .00002988 |
| 8 | 4s | 1.284851 | -.00398858 |
| ORB.ENERGY,a.u. | -1.056900 | ||
| NORM | 1.000000 | < R > | 1.475870 | < R2 > | 2.591032 | < 1/R > | .961035 | < 1/R**2 > | 3.715467 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 5.213041 | .71611181 |
| 2 | 1s | 8.200358 | .22615072 |
| 3 | 1s | 2.378305 | .00350085 |
| 4 | 2s | 6.449876 | .08053641 |
| 5 | 3s | 6.778828 | -.01402205 |
| 6 | 4s | 10.925867 | .00565141 |
| 7 | 5s | 42.334360 | -.00002668 |
| ORB.ENERGY,a.u. | -11.576000 |
| NORM | 1.000000 | < R > | .268102 | < R2 > | .096879 | < 1/R > | 5.668505 | < 1/R**2 > | 65.302841 |
Total Energy= -37.34909409 a.u.
Kinetic Energy= 37.34928249 a.u.
Potential Energy= -74.69837659 a.u.
Virial Ratio = -1.99999496