(1s 2 ) 1 S Z=14 Si 12+
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 | 13.448500 | 0.976650 |
| 2 | 1s | 24.093000 | 0.027540 |
| 3 | 1s | 34.213200 | -0.001390 |
| ORB.ENERGY,a.u. | -89.416710 |
| NORM | 0.999991 | < R > | 0.110098 | < R2 > | 0.016219 | < 1/R > | 13.687275 | < 1/R**2 > | 376.970195 |
Total Energy= -187.35954585 a.u.
Kinetic Energy= 187.35662892 a.u.
Potential Energy= -374.71617478 a.u.
Virial Ratio = -2.00001557