(1s 2 2s 1 3s 1 ) 3 S O 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3030.
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 | 3s- electron | |
| 1 | 1s | 6.233233 | .18444280 |
| 2 | 2s | 2.528017 | -.84020188 |
| 3 | 3s | 1.751722 | 1.53941217 |
| 4 | 4s | 3.548495 | -.09415129 |
| 5 | 5s | 6.331700 | -.02940982 |
| 6 | 4s | 12.063079 | .00561592 |
| 7 | 5s | 1.856642 | -.09212156 |
| 8 | 5s | 26.594400 | .00013733 |
| 9 | 2s | 27.524536 | -.00006514 |
| ORB.ENERGY,a.u. | -1.675300 | ||
| NORM | 1.000000 | < R > | 2.272621 | < R2 > | 5.824873 | < 1/R > | .617661 | < 1/R**2 > | 2.226838 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.613182 | .37469630 |
| 2 | 2s | 3.179767 | -.85802312 |
| 3 | 3s | 3.817739 | -.24512341 |
| 4 | 4s | 8.852501 | .02339039 |
| 5 | 3s | 9.959682 | .01749142 |
| 6 | 5s | 5.903707 | -.01340422 |
| 7 | 5s | 3.437591 | -.01600925 |
| 8 | 5s | 33.219369 | -.00014962 |
| 9 | 2s | 57.719918 | .00000916 |
| ORB.ENERGY,a.u. | -4.588000 | ||
| NORM | 1.000000 | < R > | .892828 | < R2 > | .930454 | < 1/R > | 1.626822 | < 1/R**2 > | 10.703426 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.220451 | .87622837 |
| 2 | 1s | 11.067507 | .12650550 |
| 3 | 2s | 5.388980 | .02654688 |
| 4 | 3s | 6.959224 | -.03037676 |
| 5 | 4s | 14.780737 | .00352120 |
| 6 | 5s | 9.432366 | .00278951 |
| 7 | 3s | 23.558679 | -.00020208 |
| 8 | 5s | 2.077277 | -.00035754 |
| ORB.ENERGY,a.u. | -24.429000 |
| NORM | 1.000000 | < R > | .197248 | < R2 > | .052267 | < 1/R > | 7.674822 | < 1/R**2 > | 119.163608 |
Total Energy= -65.83367929 a.u.
Kinetic Energy= 65.85234961 a.u.
Potential Energy= -131.68602890 a.u.
Virial Ratio = -1.99971648