(1s 2 2s 2 2p 6 3s 2 3p 3 ) 2 D S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2231.
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 | 4.789783 | .37561479 |
| 2 | 2p | 1.342978 | -.88996232 |
| 3 | 3p | 2.309607 | -.19489467 |
| 4 | 2p | 10.933112 | .03502453 |
| 5 | 4p | 7.722040 | -.03870230 |
| 6 | 5p | 34.387112 | -.00007758 |
| 7 | 3p | 19.860598 | -.00060002 |
| ORB.ENERGY,a.u. | -.907170 | ||
| NORM | 1.000000 | < R > | 1.903335 | < R2 > | 4.245818 | < 1/R > | .699548 | < 1/R**2 > | 1.084322 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.276809 | -.34891087 |
| 2 | 1s | 12.043405 | .15286529 |
| 3 | 2s | 5.953452 | -.17796266 |
| 4 | 3s | 2.261010 | .92973417 |
| 5 | 4s | 4.122883 | .22529568 |
| 6 | 3s | 16.854480 | .00401551 |
| 7 | 5s | 2.001702 | .10664263 |
| 8 | 4s | 55.367814 | -.00004317 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.657299 | < R2 > | 3.166587 | < 1/R > | .814590 | < 1/R**2 > | 3.806852 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.086916 | .42902723 |
| 2 | 3p | 7.049722 | .50823641 |
| 3 | 4p | 5.655307 | .16674482 |
| 4 | 5p | 4.060992 | .00852474 |
| 5 | 2p | 27.003344 | .00117106 |
| 6 | 3p | 27.443088 | .00066489 |
| 7 | 4p | 1.601605 | .00062032 |
| 8 | 5p | 44.528101 | -.00003036 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440991 | < R2 > | .242041 | < 1/R > | 2.954818 | < 1/R**2 > | 12.205656 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.007003 | .36662280 |
| 2 | 2s | 6.336047 | -.76440003 |
| 3 | 3s | 5.392489 | -.16448075 |
| 4 | 4s | 25.025214 | .00218806 |
| 5 | 2s | 5.210827 | -.19258641 |
| 6 | 3s | 16.990932 | .00624814 |
| 7 | 4s | 3.822756 | -.00469471 |
| 8 | 5s | 2.170643 | -.00022106 |
| 9 | 5s | 49.309779 | .00005951 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475495 | < R2 > | .268171 | < 1/R > | 3.074876 | < 1/R**2 > | 38.938419 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.563608 | 1.01357562 |
| 2 | 2s | 18.221344 | -.01501686 |
| 3 | 3s | 14.025853 | .01728592 |
| 4 | 4s | 62.523849 | -.00035975 |
| 5 | 4s | 6.676570 | .00185508 |
| 6 | 5s | 81.996601 | .00011293 |
| 7 | 5s | 7.102329 | -.00118805 |
| 8 | 2s | 23.678420 | -.00960538 |
| 9 | 2s | 214.051884 | .00000080 |
| 10 | 3s | 13.658121 | .00000210 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097148 | < R2 > | .012685 | < 1/R > | 15.566760 | < 1/R**2 > | 488.821444 |
Total Energy= -397.17242821 a.u.
Kinetic Energy= 397.08552042 a.u.
Potential Energy= -794.25794863 a.u.
Virial Ratio = -2.00021886