(2p 3 ) 4 S Z=16 S 9+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1.
ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:
Clementi E., Roetti C. // Atomic data and Nuclear data Tables v.14, 177-478 (1974)
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 2s - electron | 1s - electron | |
| 1 | 1s | 15.630900 | -0.296330 | 0.959420 |
| 2 | 1s | 26.591000 | -0.001380 | 0.022660 |
| 3 | 2s | 7.051160 | 0.198100 | 0.003600 |
| 4 | 2s | 13.237500 | -0.163150 | 0.024530 |
| 5 | 2s | 6.053440 | 0.953870 | -0.001970 |
| ORB.ENERGY,a.u. | -17.811020 | -103.388690 | |
| NORM | 0.999983 | 1.000020 | < R > | 0.442510 | 0.096735 | < R2 > | 0.229939 | 0.012553 | < 1/R > | 3.309307 | 15.608905 | < 1/R**2 > | 44.588648 | 490.899541 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.671080 | 0.484500 |
| 2 | 2p | 10.590100 | 0.089780 |
| 3 | 2p | 5.625820 | 0.442210 |
| 4 | 2p | 20.934100 | 0.002790 |
| ORB.ENERGY,a.u. | -16.529910 |
| NORM | 0.999983 | < R > | 0.389548 | < R2 > | 0.184779 | < 1/R > | 3.267567 | < 1/R**2 > | 14.566244 |
Total Energy= -351.40702856 a.u.
Kinetic Energy= 351.40423539 a.u.
Potential Energy= -702.81126394 a.u.
Virial Ratio = -2.00000795