(1s 2 ) 1 S Z= 9 F 7+
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 | 1s- electron | |
| 1 | 1s | 8.449500 | 0.963980 |
| 2 | 1s | 15.203000 | 0.041500 |
| 3 | 1s | 24.630500 | -0.001030 |
| ORB.ENERGY,a.u. | -35.041820 |
| NORM | 1.000013 | < R > | 0.173944 | < R2 > | 0.040566 | < 1/R > | 8.687515 | < 1/R**2 > | 152.401348 |
Total Energy= -75.48701779 a.u.
Kinetic Energy= 75.48561064 a.u.
Potential Energy= -150.97262843 a.u.
Virial Ratio = -2.00001864