(1s 2 ) 1 S Z=18 Ar 16+
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 | 17.450400 | 0.982240 |
| 2 | 1s | 31.645600 | 0.022000 |
| 3 | 1s | 41.480400 | -0.002080 |
| ORB.ENERGY,a.u. | -150.916650 |
| NORM | 0.999998 | < R > | 0.085110 | < R2 > | 0.009684 | < 1/R > | 17.687364 | < 1/R**2 > | 628.631357 |
Total Energy= -312.86049294 a.u.
Kinetic Energy= 312.85692639 a.u.
Potential Energy= -625.71741933 a.u.
Virial Ratio = -2.00001140