(2p 5 ) 2 P Z= 9 F 0
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 | 8.557600 | -0.226940 | 0.947100 |
| 2 | 1s | 14.976600 | -0.005300 | 0.037180 |
| 3 | 2s | 1.821420 | 0.239180 | 0.000130 |
| 4 | 2s | 2.672950 | 0.685920 | 0.000930 |
| 5 | 2s | 4.900660 | 0.314890 | 0.000680 |
| 6 | 2s | 6.573620 | -0.218220 | 0.026020 |
| ORB.ENERGY,a.u. | -1.572540 | -26.382730 | |
| NORM | 0.999987 | 1.000002 | < R > | 1.001015 | 0.175746 | < R2 > | 1.216237 | 0.041611 | < 1/R > | 1.449728 | 8.630401 | < 1/R**2 > | 8.698586 | 150.850949 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 1.265700 | 0.178300 |
| 2 | 2p | 2.058030 | 0.561850 |
| 3 | 2p | 3.928530 | 0.336580 |
| 4 | 2p | 8.204120 | 0.019030 |
| ORB.ENERGY,a.u. | -0.730010 |
| NORM | 0.999995 | < R > | 1.084849 | < R2 > | 1.544341 | < 1/R > | 1.271670 | < 1/R**2 > | 2.394589 |
Total Energy= -99.40932214 a.u.
Kinetic Energy= 99.40973005 a.u.
Potential Energy= -198.81905219 a.u.
Virial Ratio = -1.99999590