(2s 1 ) 2 S Z= 9 F 6+
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 | 8.477030 | -0.300360 | 0.960360 |
| 2 | 1s | 14.811700 | -0.006800 | 0.040010 |
| 3 | 2s | 3.666650 | 1.259710 | 0.000730 |
| 4 | 2s | 6.451270 | -0.274830 | 0.004910 |
| ORB.ENERGY,a.u. | -6.793590 | -33.502920 |
| NORM | 1.000010 | 1.000005 | < R > | 0.777587 | 0.174253 | < R2 > | 0.705191 | 0.040748 | < 1/R > | 1.872654 | 8.677150 | < 1/R**2 > | 14.160347 | 152.106492 |
Total Energy= -82.27989102 a.u.
Kinetic Energy= 82.28249691 a.u.
Potential Energy= -164.56238793 a.u.
Virial Ratio = -1.99996833