(1s 2 2s 2 2p 1 4p 1 ) 3 D O 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3241.
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 | 4p- electron | |
| 1 | 2p | 2.074704 | .29752032 |
| 2 | 3p | 1.029649 | -1.42674668 |
| 3 | 4p | .835268 | 1.78886588 |
| 4 | 5p | 3.813333 | -.03351897 |
| 5 | 2p | 5.463968 | .02731102 |
| 6 | 5p | 8.984926 | .00349252 |
| ORB.ENERGY,a.u. | -.343750 | ||
| NORM | 1.000002 | < R > | 6.272990 | < R2 > | 44.436250 | < 1/R > | .220272 | < 1/R**2 > | .138052 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.622672 | .85381744 |
| 2 | 2p | 4.317710 | .14151423 |
| 3 | 2p | 9.219359 | .00851853 |
| 4 | 3p | .834894 | -.00008881 |
| 5 | 4p | 2.541318 | .02765722 |
| 6 | 4p | 13.734686 | -.00063605 |
| ORB.ENERGY,a.u. | -2.620400 | ||
| NORM | 1.000000 | < R > | .907967 | < R2 > | 1.009359 | < 1/R > | 1.412409 | < 1/R**2 > | 2.751208 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.290704 | .28750000 |
| 2 | 2s | 2.414310 | -.76584144 |
| 3 | 3s | 4.065385 | -.28618413 |
| 4 | 4s | 15.136503 | .00098898 |
| 5 | 5s | 8.247578 | -.02121437 |
| 6 | 5s | 2.835808 | .03140361 |
| 7 | 4s | 15.855504 | .00066953 |
| 8 | 4s | .913164 | .00030966 |
| ORB.ENERGY,a.u. | -3.121400 | ||
| NORM | 1.000000 | < R > | .984586 | < R2 > | 1.142377 | < 1/R > | 1.459040 | < 1/R**2 > | 8.620579 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.354678 | .73304830 |
| 2 | 1s | 10.722570 | .19849238 |
| 3 | 1s | 3.658659 | .00411058 |
| 4 | 2s | 7.715331 | .09853937 |
| 5 | 3s | 8.696003 | -.02315025 |
| 6 | 4s | 14.572646 | .00532362 |
| 7 | 5s | 28.707099 | .00014001 |
| ORB.ENERGY,a.u. | -23.032000 |
| NORM | 1.000000 | < R > | .197816 | < R2 > | .052620 | < 1/R > | 7.659785 | < 1/R**2 > | 118.791845 |
Total Energy= -71.43231775 a.u.
Kinetic Energy= 71.43842540 a.u.
Potential Energy= -142.87074315 a.u.
Virial Ratio = -1.99991450