(1s 2 2s 2 2p 6 3s 2 3p 2 5p 1 ) 4 D S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4251.
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 | 5p- electron | |
| 1 | 4p | .856780 | .89875578 |
| 2 | 5p | .565524 | -1.30773555 |
| 3 | 3p | 2.341382 | -.18756761 |
| 4 | 2p | 10.062384 | .01151003 |
| 5 | 2p | 4.863237 | .05336039 |
| 6 | 5p | 2.142557 | -.06788026 |
| 7 | 4p | 12.726007 | .00163571 |
| ORB.ENERGY,a.u. | -.294800 | ||
| NORM | 1.000001 | < R > | 10.396068 | < R2 > | 121.027592 | < 1/R > | .127268 | < 1/R**2 > | .056131 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.500521 | .32630208 |
| 2 | 2p | 1.462505 | -.76223034 |
| 3 | 3p | 2.178848 | -.35516229 |
| 4 | 2p | 8.878477 | .09086442 |
| 5 | 4p | 1.494744 | .02345364 |
| 6 | 3p | 13.886840 | -.00374720 |
| 7 | 4p | 32.388744 | -.00012894 |
| 8 | 3p | .356284 | .00067116 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.770097 | < R2 > | 3.628369 | < 1/R > | .749732 | < 1/R**2 > | 1.239260 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 2s | 5.247280 | -.38963856 |
| 2 | 3s | 2.256783 | .89563230 |
| 3 | 4s | 3.851556 | .15834319 |
| 4 | 5s | 2.082065 | .05290758 |
| 5 | 3s | 32.436743 | -.00062252 |
| 6 | 1s | 7.849066 | -.12296892 |
| 7 | 1s | 11.273648 | .21282401 |
| 8 | 1s | 50.333784 | .00015197 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.598795 | < R2 > | 2.928617 | < 1/R > | .844559 | < 1/R**2 > | 4.109976 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.080838 | .42993200 |
| 2 | 3p | 7.049668 | .50739635 |
| 3 | 4p | 5.663391 | .16634672 |
| 4 | 5p | 4.164047 | .00817870 |
| 5 | 2p | 26.900705 | .00118973 |
| 6 | 3p | 27.533819 | .00066101 |
| 7 | 4p | 1.934703 | .00038110 |
| 8 | 5p | 47.104523 | -.00002688 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440611 | < R2 > | .241523 | < 1/R > | 2.956566 | < 1/R**2 > | 12.217753 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.999681 | .36723171 |
| 2 | 2s | 6.340762 | -.76537037 |
| 3 | 3s | 5.384076 | -.16480643 |
| 4 | 4s | 25.528331 | .00217634 |
| 5 | 2s | 5.215277 | -.19276725 |
| 6 | 3s | 16.719097 | .00652279 |
| 7 | 4s | 3.706243 | -.00345414 |
| 8 | 5s | 54.111298 | .00003588 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475069 | < R2 > | .267620 | < 1/R > | 3.077433 | < 1/R**2 > | 38.997405 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554461 | 1.01449680 |
| 2 | 2s | 21.755576 | -.02193125 |
| 3 | 3s | 10.718389 | .02053864 |
| 4 | 4s | 64.108400 | -.00032700 |
| 5 | 4s | 11.376672 | .00171287 |
| 6 | 5s | 84.438065 | .00010253 |
| 7 | 5s | 13.172299 | -.00939046 |
| 8 | 2s | 190.852232 | .00000087 |
| 9 | 3s | 1.931499 | -.00011775 |
| 10 | 2s | 1.511081 | .00012008 |
| 11 | 3s | 166.806619 | -.00000060 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097143 | < R2 > | .012684 | < 1/R > | 15.567234 | < 1/R**2 > | 488.844248 |
Total Energy= -396.46971802 a.u.
Kinetic Energy= 396.47268944 a.u.
Potential Energy= -792.94240746 a.u.
Virial Ratio = -1.99999251