(1s 2 2s 2 2p 2 4d 1 ) 2 P O +
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 | .626102 | 1.22185021 |
| 2 | 4d | .499356 | -1.64154295 |
| 3 | 3d | 2.257531 | .01913798 |
| 4 | 5d | 1.095580 | -.06224203 |
| 5 | 4d | 5.133211 | .00170179 |
| 6 | 5d | 12.877051 | .00006244 |
| 7 | 3d | 10.510933 | .00007520 |
| 8 | 5d | .326186 | .00212235 |
| ORB.ENERGY,a.u. | -.129230 | ||
| NORM | .999999 | < R > | 10.066379 | < R2 > | 116.402936 | < 1/R > | .133449 | < 1/R**2 > | .030251 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.298162 | .78411354 |
| 2 | 2p | 3.920447 | .22443168 |
| 3 | 2p | 8.315623 | .01242380 |
| 4 | 3p | 1.550242 | .02711312 |
| 5 | 4p | 1.136175 | -.01391913 |
| 6 | 5p | 17.040500 | -.00074314 |
| 7 | 5p | 1.191840 | .00811613 |
| 8 | 4p | 24.511721 | -.00013256 |
| ORB.ENERGY,a.u. | -1.837400 | ||
| NORM | 1.000000 | < R > | .985424 | < R2 > | 1.202142 | < 1/R > | 1.318215 | < 1/R**2 > | 2.431453 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.680116 | .31138094 |
| 2 | 2s | 2.923829 | -.84309594 |
| 3 | 3s | 2.524829 | -.26495324 |
| 4 | 4s | 9.707483 | .01832927 |
| 5 | 3s | 11.227237 | .00704632 |
| 6 | 5s | 2.640862 | -.00655650 |
| 7 | 5s | 19.806234 | .00060688 |
| ORB.ENERGY,a.u. | -1.469000 | ||
| NORM | 1.000000 | < R > | 1.034230 | < R2 > | 1.269375 | < 1/R > | 1.388064 | < 1/R**2 > | 7.840592 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.339932 | .73695679 |
| 2 | 1s | 10.790613 | .19547543 |
| 3 | 1s | 2.214588 | .00409875 |
| 4 | 2s | 7.734263 | .09951179 |
| 5 | 3s | 8.867691 | -.02277348 |
| 6 | 4s | 15.077475 | .00462367 |
| 7 | 5s | 3.859636 | -.00081443 |
| ORB.ENERGY,a.u. | -20.744000 |
| NORM | 1.000000 | < R > | .198213 | < R2 > | .052885 | < 1/R > | 7.650543 | < 1/R**2 > | 118.575183 |
Total Energy= -73.22881866 a.u.
Kinetic Energy= 73.22942973 a.u.
Potential Energy= -146.45824839 a.u.
Virial Ratio = -1.99999166