(1s 2 ) 1 S Z= 4 Be 2+
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 | 3.430710 | 0.898550 |
| 2 | 1s | 5.631500 | 0.090680 |
| 3 | 1s | 7.351430 | 0.021580 |
| ORB.ENERGY,a.u. | -5.667120 |
| NORM | 1.000001 | < R > | 0.414148 | < R2 > | 0.231844 | < 1/R > | 3.687450 | < 1/R**2 > | 27.829320 |
Total Energy= -13.61130329 a.u.
Kinetic Energy= 13.61123678 a.u.
Potential Energy= -27.22254007 a.u.
Virial Ratio = -2.00000489