(1s 2 2s 2 2p 3 ) 4 S O +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4021.
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 | 2p- electron | |
| 1 | 2p | 2.036835 | .77626215 |
| 2 | 2p | 3.636020 | .30909843 |
| 3 | 2p | 9.385910 | .00658222 |
| 4 | 3p | 1.352088 | .04840407 |
| 5 | 4p | .928002 | -.05070938 |
| 6 | 4p | 2.854505 | -.03211574 |
| 7 | 3p | 4.360353 | -.04447677 |
| 8 | 5p | 17.630186 | -.00023165 |
| 9 | 5p | 1.024562 | .03866576 |
| ORB.ENERGY,a.u. | -1.272100 | ||
| NORM | 1.000000 | < R > | 1.077853 | < R2 > | 1.460135 | < 1/R > | 1.225691 | < 1/R**2 > | 2.140122 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.697280 | .29457232 |
| 2 | 2s | 2.876576 | -.82359907 |
| 3 | 3s | 2.255897 | -.27623391 |
| 4 | 4s | 9.287548 | .01571563 |
| 5 | 3s | 10.181169 | .00971513 |
| 6 | 5s | 3.376861 | -.02251218 |
| 7 | 5s | 19.143937 | .00063851 |
| 8 | 3s | 1.439157 | -.00180440 |
| ORB.ENERGY,a.u. | -1.469000 | ||
| NORM | 1.000000 | < R > | 1.089284 | < R2 > | 1.421250 | < 1/R > | 1.319824 | < 1/R**2 > | 7.126856 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.332467 | .73816369 |
| 2 | 1s | 10.816198 | .19422381 |
| 3 | 1s | 2.134043 | .00548900 |
| 4 | 2s | 7.735079 | .09939167 |
| 5 | 3s | 8.962292 | -.02322729 |
| 6 | 4s | 15.107431 | .00459797 |
| 7 | 5s | 3.832740 | -.00113226 |
| ORB.ENERGY,a.u. | -20.744000 |
| NORM | 1.000000 | < R > | .198487 | < R2 > | .053073 | < 1/R > | 7.644327 | < 1/R**2 > | 118.430944 |
Total Energy= -74.37260532 a.u.
Kinetic Energy= 74.37260357 a.u.
Potential Energy= -148.74520889 a.u.
Virial Ratio = -2.00000002