(1s 2 2s 2 2p 2 4d 1 ) 2 F O +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2342.
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 | .562001 | 1.50601357 |
| 2 | 4d | .498496 | -1.97001337 |
| 3 | 3d | 2.221555 | .00797604 |
| 4 | 5d | 1.005088 | -.02373587 |
| 5 | 4d | 4.742390 | .00206782 |
| 6 | 5d | 12.450033 | .00016485 |
| 7 | 4d | 21.338579 | .00002824 |
| ORB.ENERGY,a.u. | -.126270 | ||
| NORM | .999998 | < R > | 10.358920 | < R2 > | 122.895370 | < 1/R > | .127913 | < 1/R**2 > | .026866 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.279753 | .82870529 |
| 2 | 2p | 4.074084 | .20624070 |
| 3 | 2p | 9.038886 | .00891330 |
| 4 | 3p | 1.756203 | .03256714 |
| 5 | 4p | 2.797487 | -.03503097 |
| 6 | 5p | 18.455188 | -.00026662 |
| 7 | 5p | 1.865841 | -.00526500 |
| 8 | 4p | 71.117521 | .00000205 |
| ORB.ENERGY,a.u. | -1.834400 | ||
| NORM | 1.000000 | < R > | .984379 | < R2 > | 1.199065 | < 1/R > | 1.319152 | < 1/R**2 > | 2.434260 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.680601 | .31135374 |
| 2 | 2s | 2.923425 | -.84307960 |
| 3 | 3s | 2.525170 | -.26496220 |
| 4 | 4s | 9.712405 | .01830120 |
| 5 | 3s | 11.227836 | .00703474 |
| 6 | 5s | 2.645134 | -.00640083 |
| 7 | 5s | 19.831637 | .00060256 |
| ORB.ENERGY,a.u. | -1.469000 | ||
| NORM | 1.000000 | < R > | 1.034165 | < R2 > | 1.269157 | < 1/R > | 1.388108 | < 1/R**2 > | 7.840939 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.340017 | .73694672 |
| 2 | 1s | 10.790444 | .19547224 |
| 3 | 1s | 2.225319 | .00410612 |
| 4 | 2s | 7.734009 | .09950951 |
| 5 | 3s | 8.868667 | -.02277622 |
| 6 | 4s | 15.077141 | .00462935 |
| 7 | 5s | 3.865397 | -.00080340 |
| ORB.ENERGY,a.u. | -20.744000 |
| NORM | 1.000000 | < R > | .198214 | < R2 > | .052886 | < 1/R > | 7.650505 | < 1/R**2 > | 118.574256 |
Total Energy= -73.22859714 a.u.
Kinetic Energy= 73.22647081 a.u.
Potential Energy= -146.45506794 a.u.
Virial Ratio = -2.00002904