(1s 2 2s 2 2p 1 ) 2 P O 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2121.
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 | 2p- electron | |
| 1 | 2p | 2.595878 | .87165005 |
| 2 | 2p | 4.606757 | .16904464 |
| 3 | 3p | 7.531708 | -.02103512 |
| 4 | 4p | 2.130802 | .01866972 |
| 5 | 4p | 6.256968 | -.00709907 |
| 6 | 5p | 2.097214 | -.00582940 |
| 7 | 5p | 19.607854 | -.00022067 |
| ORB.ENERGY,a.u. | -2.837000 | ||
| NORM | 1.000000 | < R > | .908609 | < R2 > | 1.010398 | < 1/R > | 1.411101 | < 1/R**2 > | 2.746018 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.612904 | .33349039 |
| 2 | 2s | 3.036606 | -.85081381 |
| 3 | 3s | 2.893967 | -.25549235 |
| 4 | 4s | 9.024723 | .01602635 |
| 5 | 3s | 9.492233 | .01481021 |
| 6 | 5s | 2.924361 | -.01624936 |
| 7 | 5s | 18.735768 | .00082147 |
| ORB.ENERGY,a.u. | -3.121400 | ||
| NORM | 1.000000 | < R > | .982600 | < R2 > | 1.137310 | < 1/R > | 1.461903 | < 1/R**2 > | 8.652229 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 3.218703 | .00260836 |
| 2 | 1s | 7.345572 | .73447690 |
| 3 | 1s | 10.731203 | .19864977 |
| 4 | 2s | 7.713170 | .09882912 |
| 5 | 3s | 8.744496 | -.02373137 |
| 6 | 4s | 14.643922 | .00548671 |
| 7 | 5s | 30.254106 | .00011372 |
| ORB.ENERGY,a.u. | -23.032000 |
| NORM | 1.000000 | < R > | .197791 | < R2 > | .052604 | < 1/R > | 7.660414 | < 1/R**2 > | 118.806953 |
Total Energy= -71.09470610 a.u.
Kinetic Energy= 71.09470129 a.u.
Potential Energy= -142.18940739 a.u.
Virial Ratio = -2.00000007