(1s 2 2s 2 2p 1 3p 1 ) 1 D O 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1231.
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 | 1.194674 | -1.12929804 |
| 2 | 2p | 1.928928 | .25873372 |
| 3 | 2p | 6.288706 | .00955808 |
| 4 | 4p | 7.810790 | .00148703 |
| 5 | 5p | 4.964070 | -.01093800 |
| 6 | 4p | .939445 | -.00374041 |
| ORB.ENERGY,a.u. | -.658550 | ||
| NORM | 1.000000 | < R > | 3.175327 | < R2 > | 11.237920 | < 1/R > | .358453 | < 1/R**2 > | .164707 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.804856 | .92099333 |
| 2 | 2p | 4.909882 | .07692836 |
| 3 | 2p | 9.799127 | .00619223 |
| 4 | 3p | 1.154969 | -.20212888 |
| 5 | 4p | 2.894498 | .08793393 |
| 6 | 4p | 12.927198 | -.00091518 |
| 7 | 5p | 1.191382 | .00728799 |
| ORB.ENERGY,a.u. | -2.452000 | ||
| NORM | 1.000000 | < R > | .884526 | < R2 > | 1.067525 | < 1/R > | 1.472357 | < 1/R**2 > | 2.959004 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.282327 | .28703731 |
| 2 | 2s | 2.429215 | -.76075879 |
| 3 | 3s | 4.061146 | -.28572587 |
| 4 | 4s | 14.727788 | .00219138 |
| 5 | 5s | 8.247571 | -.01888004 |
| 6 | 5s | 2.735081 | .03013475 |
| 7 | 4s | 29.689747 | .00003828 |
| 8 | 4s | 2.081000 | -.01011420 |
| ORB.ENERGY,a.u. | -3.121400 | ||
| NORM | 1.000000 | < R > | .988121 | < R2 > | 1.151728 | < 1/R > | 1.454175 | < 1/R**2 > | 8.567499 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.353717 | .73288927 |
| 2 | 1s | 10.722036 | .19849189 |
| 3 | 1s | 3.754043 | .00450658 |
| 4 | 2s | 7.712172 | .09833728 |
| 5 | 3s | 8.711740 | -.02317482 |
| 6 | 4s | 14.599800 | .00535335 |
| 7 | 5s | 29.177311 | .00012882 |
| ORB.ENERGY,a.u. | -23.032000 |
| NORM | 1.000000 | < R > | .197858 | < R2 > | .052647 | < 1/R > | 7.658748 | < 1/R**2 > | 118.767037 |
Total Energy= -71.76047860 a.u.
Kinetic Energy= 71.75318340 a.u.
Potential Energy= -143.51366200 a.u.
Virial Ratio = -2.00010167