(1s 2 2s 2 2p 6 3s 2 3p 2 5d 1 ) 4 F S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4152.
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 | 5d- electron | |
| 1 | 3d | .776584 | .46589182 |
| 2 | 4d | .469567 | -2.49081783 |
| 3 | 5d | .431236 | 2.63633758 |
| 4 | 3d | 1.695983 | .25770339 |
| 5 | 4d | 2.083431 | -.12546132 |
| 6 | 5d | 5.783216 | .00355322 |
| 7 | 3d | 6.214212 | .00643276 |
| ORB.ENERGY,a.u. | -.245960 | ||
| NORM | .999992 | < R > | 14.816175 | < R2 > | 251.837181 | < 1/R > | .103444 | < 1/R**2 > | .030400 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 8.879566 | .09047822 |
| 2 | 4p | 1.387101 | .02734067 |
| 3 | 3p | 13.818916 | -.00376064 |
| 4 | 4p | 32.203718 | -.00013738 |
| 5 | 3p | .979052 | -.00666870 |
| 6 | 2p | 4.503599 | .32548111 |
| 7 | 2p | 1.459577 | -.76660502 |
| 8 | 3p | 2.180673 | -.34713490 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.773891 | < R2 > | 3.644625 | < 1/R > | .748025 | < 1/R**2 > | 1.233531 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.444805 | -.12458462 |
| 2 | 1s | 11.240041 | .20800629 |
| 3 | 1s | 36.644294 | .00042079 |
| 4 | 2s | 5.228334 | -.38046253 |
| 5 | 3s | 2.222620 | .88548644 |
| 6 | 4s | 3.845208 | .17922777 |
| 7 | 5s | 2.038109 | .03999083 |
| 8 | 3s | 31.684574 | -.00040684 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.600060 | < R2 > | 2.933552 | < 1/R > | .843869 | < 1/R**2 > | 4.102771 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.080466 | .43000564 |
| 2 | 3p | 7.049671 | .50733548 |
| 3 | 4p | 5.663661 | .16632239 |
| 4 | 5p | 4.161410 | .00818434 |
| 5 | 2p | 26.900629 | .00118994 |
| 6 | 3p | 27.538464 | .00066078 |
| 7 | 4p | 1.882892 | .00041063 |
| 8 | 5p | 47.174343 | -.00002671 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440590 | < R2 > | .241502 | < 1/R > | 2.956704 | < 1/R**2 > | 12.218813 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.000192 | .36723020 |
| 2 | 2s | 6.340782 | -.76538700 |
| 3 | 3s | 5.383791 | -.16481328 |
| 4 | 4s | 25.329218 | .00216403 |
| 5 | 2s | 5.214350 | -.19276487 |
| 6 | 3s | 16.815637 | .00648187 |
| 7 | 4s | 3.670044 | -.00336001 |
| 8 | 5s | 51.369208 | .00004533 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475044 | < R2 > | .267590 | < 1/R > | 3.077599 | < 1/R**2 > | 39.001307 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554503 | 1.01449601 |
| 2 | 2s | 21.754530 | -.02193002 |
| 3 | 3s | 10.719838 | .02053456 |
| 4 | 4s | 64.131596 | -.00032733 |
| 5 | 4s | 11.368041 | .00171469 |
| 6 | 5s | 84.423686 | .00010260 |
| 7 | 5s | 13.173171 | -.00938964 |
| 8 | 2s | 194.664286 | .00000082 |
| 9 | 3s | 1.917846 | -.00011794 |
| 10 | 2s | 1.503310 | .00012051 |
| 11 | 3s | 162.552268 | -.00000062 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097143 | < R2 > | .012684 | < 1/R > | 15.567289 | < 1/R**2 > | 488.847001 |
Total Energy= -396.42637968 a.u.
Kinetic Energy= 396.42393098 a.u.
Potential Energy= -792.85031066 a.u.
Virial Ratio = -2.00000618