(1s 2 2s 2 2p 2 4s 1 ) 2 P O +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2140.
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 | 4s- electron | |
| 1 | 1s | 7.539685 | .03707081 |
| 2 | 2s | 1.002795 | -.68050772 |
| 3 | 3s | 1.011273 | 1.75388818 |
| 4 | 4s | .645302 | -1.39813494 |
| 5 | 5s | 1.444861 | -.24200113 |
| 6 | 4s | 4.956241 | -.04134681 |
| 7 | 5s | 9.336931 | -.01186491 |
| 8 | 4s | 13.305933 | -.00327932 |
| 9 | 5s | 40.868175 | -.00006913 |
| ORB.ENERGY,a.u. | -.194180 | ||
| NORM | .999997 | < R > | 7.788430 | < R2 > | 68.177566 | < 1/R > | .170630 | < 1/R**2 > | .181621 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.265345 | .82309537 |
| 2 | 2p | 4.023467 | .21422807 |
| 3 | 2p | 8.846265 | .00966364 |
| 4 | 3p | 1.157917 | .03008789 |
| 5 | 4p | 2.778365 | -.02282831 |
| 6 | 5p | 18.710312 | -.00032918 |
| 7 | 5p | 1.484124 | -.01860261 |
| 8 | 4p | 83.237787 | .00000292 |
| ORB.ENERGY,a.u. | -1.812400 | ||
| NORM | 1.000000 | < R > | .985843 | < R2 > | 1.202837 | < 1/R > | 1.317458 | < 1/R**2 > | 2.428641 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.674246 | .31227786 |
| 2 | 2s | 2.924975 | -.84768766 |
| 3 | 3s | 2.494533 | -.26825745 |
| 4 | 5s | 19.285868 | .00072004 |
| 5 | 4s | 9.633277 | .01902052 |
| 6 | 3s | 11.331273 | .00702159 |
| 7 | 5s | .719800 | -.00967214 |
| 8 | 4s | 1.329754 | .00529399 |
| ORB.ENERGY,a.u. | -1.469000 | ||
| NORM | 1.000000 | < R > | 1.032407 | < R2 > | 1.267442 | < 1/R > | 1.390368 | < 1/R**2 > | 7.863540 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.339250 | .73676373 |
| 2 | 1s | 10.785041 | .19552460 |
| 3 | 1s | 2.823046 | .00471730 |
| 4 | 2s | 7.731648 | .09864783 |
| 5 | 3s | 8.842629 | -.02294928 |
| 6 | 4s | 15.057064 | .00467283 |
| 7 | 5s | .823341 | .00133991 |
| 8 | 5s | 3.840273 | -.00027057 |
| 9 | 4s | .784770 | -.00105672 |
| ORB.ENERGY,a.u. | -20.744000 |
| NORM | 1.000000 | < R > | .198224 | < R2 > | .052903 | < 1/R > | 7.650306 | < 1/R**2 > | 118.569356 |
Total Energy= -73.29756849 a.u.
Kinetic Energy= 73.29430523 a.u.
Potential Energy= -146.59187372 a.u.
Virial Ratio = -2.00004452