(1s 2 2s 2 2p 3 ) 2 P O +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2121.
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 | 1.999843 | .71299695 |
| 2 | 2p | 3.700978 | .26811575 |
| 3 | 2p | 7.854925 | .01663235 |
| 4 | 3p | 3.237705 | .01694343 |
| 5 | 4p | 1.760432 | .06315842 |
| 6 | 4p | 7.957112 | .00510938 |
| 7 | 5p | 16.826909 | -.00027496 |
| 8 | 5p | 1.699004 | -.00826903 |
| ORB.ENERGY,a.u. | -1.041500 | ||
| NORM | 1.000000 | < R > | 1.109431 | < R2 > | 1.560498 | < 1/R > | 1.202430 | < 1/R**2 > | 2.079160 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.783598 | .29028817 |
| 2 | 2s | 2.808185 | -.81810416 |
| 3 | 3s | 2.259666 | -.27877670 |
| 4 | 4s | 20.172886 | .00044841 |
| 5 | 3s | 7.664688 | .01744475 |
| 6 | 5s | 7.393677 | -.01370857 |
| 7 | 5s | 16.494446 | .00159620 |
| 8 | 3s | .986483 | -.00041685 |
| ORB.ENERGY,a.u. | -1.469000 | ||
| NORM | 1.000000 | < R > | 1.084989 | < R2 > | 1.409733 | < 1/R > | 1.325466 | < 1/R**2 > | 7.186894 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.334158 | .73785478 |
| 2 | 1s | 10.810526 | .19455422 |
| 3 | 1s | 2.005268 | .00507098 |
| 4 | 2s | 7.735047 | .09959033 |
| 5 | 3s | 8.965506 | -.02300014 |
| 6 | 4s | 15.120386 | .00461265 |
| 7 | 5s | 3.703592 | -.00119136 |
| ORB.ENERGY,a.u. | -20.744000 |
| NORM | 1.000000 | < R > | .198441 | < R2 > | .053042 | < 1/R > | 7.645387 | < 1/R**2 > | 118.455785 |
Total Energy= -74.36860571 a.u.
Kinetic Energy= 74.14209751 a.u.
Potential Energy= -148.51070322 a.u.
Virial Ratio = -2.00305506