(1s 2 2s 2 2p 6 3s 2 3p 2 4d 1 ) 2 P S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2142.
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 | 4d- electron | |
| 1 | 3d | .699745 | .94278163 |
| 2 | 4d | .704888 | -1.03817145 |
| 3 | 3d | 1.835457 | .44142020 |
| 4 | 4d | 3.030064 | -.09421498 |
| 5 | 5d | 2.497152 | -.15512790 |
| 6 | 5d | .598641 | -.65977812 |
| 7 | 3d | 6.946221 | .00470722 |
| ORB.ENERGY,a.u. | -.307740 | ||
| NORM | 1.000000 | < R > | 8.241632 | < R2 > | 78.819972 | < 1/R > | .174955 | < 1/R**2 > | .064190 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.520175 | .32198394 |
| 2 | 2p | 1.441018 | -.76389064 |
| 3 | 3p | 2.195268 | -.34883623 |
| 4 | 2p | 8.907692 | .08900669 |
| 5 | 4p | 1.372110 | .02289747 |
| 6 | 3p | 14.029461 | -.00354910 |
| 7 | 4p | 32.311330 | -.00012431 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.779838 | < R2 > | 3.670250 | < 1/R > | .745471 | < 1/R**2 > | 1.225173 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.724952 | -.12127712 |
| 2 | 1s | 11.285365 | .20936111 |
| 3 | 1s | 49.604386 | .00015868 |
| 4 | 2s | 5.236048 | -.38727761 |
| 5 | 3s | 2.266943 | .88480477 |
| 6 | 4s | 3.849206 | .15766332 |
| 7 | 5s | 2.126787 | .06706893 |
| 8 | 3s | 32.323217 | -.00061676 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.603307 | < R2 > | 2.946512 | < 1/R > | .842153 | < 1/R**2 > | 4.085181 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.080405 | .43002825 |
| 2 | 3p | 7.049686 | .50731986 |
| 3 | 4p | 5.663498 | .16631945 |
| 4 | 5p | 4.160049 | .00818835 |
| 5 | 2p | 26.903814 | .00118947 |
| 6 | 3p | 27.540039 | .00066071 |
| 7 | 4p | 1.886034 | .00040648 |
| 8 | 5p | 47.102821 | -.00002677 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440586 | < R2 > | .241499 | < 1/R > | 2.956746 | < 1/R**2 > | 12.219180 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.999682 | .36725045 |
| 2 | 2s | 6.341091 | -.76538222 |
| 3 | 3s | 5.384279 | -.16480755 |
| 4 | 4s | 25.416323 | .00216667 |
| 5 | 2s | 5.214534 | -.19276900 |
| 6 | 3s | 16.772118 | .00650070 |
| 7 | 4s | 3.684347 | -.00343091 |
| 8 | 5s | 52.049496 | .00004195 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475049 | < R2 > | .267598 | < 1/R > | 3.077584 | < 1/R**2 > | 39.001050 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554521 | 1.01449577 |
| 2 | 2s | 21.754123 | -.02192960 |
| 3 | 3s | 10.720443 | .02053281 |
| 4 | 4s | 64.139790 | -.00032745 |
| 5 | 4s | 11.364720 | .00171542 |
| 6 | 5s | 84.420312 | .00010263 |
| 7 | 5s | 13.173538 | -.00938922 |
| 8 | 2s | 195.491317 | .00000080 |
| 9 | 3s | 1.913990 | -.00011792 |
| 10 | 2s | 1.501499 | .00012063 |
| 11 | 3s | 160.281564 | -.00000064 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097142 | < R2 > | .012684 | < 1/R > | 15.567313 | < 1/R**2 > | 488.848201 |
Total Energy= -396.48452265 a.u.
Kinetic Energy= 396.48580027 a.u.
Potential Energy= -792.97032292 a.u.
Virial Ratio = -1.99999678