(1s 2 2s 2 2p 2 3p 1 ) 2 D O +
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 | 3p | .864521 | -1.06587506 |
| 2 | 2p | 1.649278 | .19833362 |
| 3 | 2p | 4.877477 | .03299591 |
| 4 | 4p | 5.216248 | .02303339 |
| 5 | 5p | 6.172124 | -.00667349 |
| 6 | 5p | .798062 | -.01618003 |
| ORB.ENERGY,a.u. | -.324620 | ||
| NORM | 1.000000 | < R > | 4.304792 | < R2 > | 20.838761 | < 1/R > | .274278 | < 1/R**2 > | .118531 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.289815 | .80184977 |
| 2 | 2p | 3.950652 | .22419849 |
| 3 | 2p | 8.546145 | .01132280 |
| 4 | 3p | 1.496377 | .01297965 |
| 5 | 4p | 1.132054 | -.04554466 |
| 6 | 5p | 23.948405 | .00010939 |
| 7 | 5p | .892051 | -.00899569 |
| 8 | 4p | 15.660210 | -.00071464 |
| ORB.ENERGY,a.u. | -1.651700 | ||
| NORM | 1.000000 | < R > | .971204 | < R2 > | 1.174886 | < 1/R > | 1.331395 | < 1/R**2 > | 2.468668 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.679851 | .31062957 |
| 2 | 2s | 2.918573 | -.84530323 |
| 3 | 3s | 2.485800 | -.26817094 |
| 4 | 4s | 9.639602 | .01866927 |
| 5 | 3s | 11.291264 | .00702341 |
| 6 | 5s | 1.717729 | -.00128978 |
| 7 | 5s | 19.318002 | .00070070 |
| ORB.ENERGY,a.u. | -1.469000 | ||
| NORM | 1.000000 | < R > | 1.036721 | < R2 > | 1.276091 | < 1/R > | 1.384746 | < 1/R**2 > | 7.804924 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.339523 | .73690552 |
| 2 | 1s | 10.790299 | .19547688 |
| 3 | 1s | 2.262069 | .00417715 |
| 4 | 2s | 7.730849 | .09951570 |
| 5 | 3s | 8.876168 | -.02279671 |
| 6 | 4s | 15.085260 | .00462485 |
| 7 | 5s | 3.830764 | -.00078010 |
| ORB.ENERGY,a.u. | -20.744000 |
| NORM | 1.000000 | < R > | .198243 | < R2 > | .052905 | < 1/R > | 7.649812 | < 1/R**2 > | 118.557820 |
Total Energy= -73.42914518 a.u.
Kinetic Energy= 73.42480317 a.u.
Potential Energy= -146.85394835 a.u.
Virial Ratio = -2.00005914