(1s 2 2s 2 2p 2 5d 1 ) 4 P O +
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 | .495990 | 1.75462392 |
| 2 | 4d | .452702 | -3.90923845 |
| 3 | 5d | .390016 | 2.98755568 |
| 4 | 3d | 2.262497 | .01405727 |
| 5 | 4d | .307600 | -.18939633 |
| 6 | 5d | 1.783263 | .01496391 |
| 7 | 4d | 6.604357 | .00029469 |
| 8 | 5d | 23.632593 | .00001738 |
| ORB.ENERGY,a.u. | -.081690 | ||
| NORM | 1.000014 | < R > | 16.840479 | < R2 > | 322.273703 | < 1/R > | .083246 | < 1/R**2 > | .014655 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.262978 | .82421033 |
| 2 | 2p | 4.020817 | .21556906 |
| 3 | 2p | 8.884405 | .00957662 |
| 4 | 3p | 1.240414 | .03042356 |
| 5 | 4p | 2.762726 | -.02736305 |
| 6 | 5p | 18.654662 | -.00030758 |
| 7 | 5p | 1.552453 | -.01745903 |
| 8 | 4p | 80.614404 | .00000260 |
| ORB.ENERGY,a.u. | -1.898800 | ||
| NORM | 1.000000 | < R > | .984663 | < R2 > | 1.199873 | < 1/R > | 1.318879 | < 1/R**2 > | 2.433418 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.679711 | .31145866 |
| 2 | 2s | 2.924340 | -.84317102 |
| 3 | 3s | 2.525217 | -.26501842 |
| 4 | 4s | 9.699431 | .01844254 |
| 5 | 3s | 11.256120 | .00700940 |
| 6 | 5s | 2.694234 | -.00633423 |
| 7 | 5s | 19.721176 | .00062401 |
| ORB.ENERGY,a.u. | -1.469000 | ||
| NORM | 1.000000 | < R > | 1.033974 | < R2 > | 1.268585 | < 1/R > | 1.388310 | < 1/R**2 > | 7.842944 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.339929 | .73696372 |
| 2 | 1s | 10.790346 | .19547895 |
| 3 | 1s | 2.208531 | .00409379 |
| 4 | 2s | 7.733721 | .09950886 |
| 5 | 3s | 8.867942 | -.02277018 |
| 6 | 4s | 15.078463 | .00462391 |
| 7 | 5s | 3.853772 | -.00082026 |
| ORB.ENERGY,a.u. | -20.744000 |
| NORM | 1.000000 | < R > | .198214 | < R2 > | .052886 | < 1/R > | 7.650514 | < 1/R**2 > | 118.574469 |
Total Energy= -73.18226321 a.u.
Kinetic Energy= 73.18188898 a.u.
Potential Energy= -146.36415219 a.u.
Virial Ratio = -2.00000511