(1s 2 2s 2 2p 1 3p 1 ) 3 S O 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3031.
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 | 3p- electron | |
| 1 | 2p | 2.070896 | .39971075 |
| 2 | 3p | 1.172321 | -1.13245616 |
| 3 | 2p | 5.280528 | .05273393 |
| 4 | 4p | 6.310810 | .01855902 |
| 5 | 5p | 3.577883 | -.03391825 |
| ORB.ENERGY,a.u. | -.651210 | ||
| NORM | 1.000000 | < R > | 3.185703 | < R2 > | 11.534388 | < 1/R > | .408792 | < 1/R**2 > | .346737 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.647897 | .86383990 |
| 2 | 2p | 4.317214 | .14012145 |
| 3 | 2p | 9.336103 | .00768292 |
| 4 | 3p | 5.199851 | -.00628981 |
| 5 | 4p | 2.266084 | .02671503 |
| 6 | 4p | 13.700290 | -.00070444 |
| ORB.ENERGY,a.u. | -2.444700 | ||
| NORM | 1.000000 | < R > | .903344 | < R2 > | 1.000116 | < 1/R > | 1.419743 | < 1/R**2 > | 2.778053 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.282532 | .28702569 |
| 2 | 2s | 2.428768 | -.76088065 |
| 3 | 3s | 4.062421 | -.28568919 |
| 4 | 4s | 14.728097 | .00219919 |
| 5 | 5s | 8.243508 | -.01885901 |
| 6 | 5s | 2.731204 | .03009964 |
| 7 | 4s | 29.789275 | .00003805 |
| 8 | 4s | 2.073704 | -.00997401 |
| ORB.ENERGY,a.u. | -3.121400 | ||
| NORM | 1.000000 | < R > | .988117 | < R2 > | 1.151711 | < 1/R > | 1.454177 | < 1/R**2 > | 8.567530 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.353653 | .73289316 |
| 2 | 1s | 10.722053 | .19850362 |
| 3 | 1s | 3.748416 | .00446170 |
| 4 | 2s | 7.711733 | .09837164 |
| 5 | 3s | 8.712689 | -.02317566 |
| 6 | 4s | 14.600226 | .00535318 |
| 7 | 5s | 29.185339 | .00012870 |
| ORB.ENERGY,a.u. | -23.032000 |
| NORM | 1.000000 | < R > | .197859 | < R2 > | .052647 | < 1/R > | 7.658717 | < 1/R**2 > | 118.766250 |
Total Energy= -71.74408780 a.u.
Kinetic Energy= 71.74584947 a.u.
Potential Energy= -143.48993727 a.u.
Virial Ratio = -1.99997545