(1s 2 ) 1 S Z= 8 O 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 | 1s- electron | |
| 1 | 1s | 7.456010 | 0.961750 |
| 2 | 1s | 13.662100 | 0.044450 |
| 3 | 1s | 22.590500 | -0.001210 |
| ORB.ENERGY,a.u. | -27.166750 |
| NORM | 1.000008 | < R > | 0.196750 | < R2 > | 0.051935 | < 1/R > | 7.687649 | < 1/R**2 > | 119.488292 |
Total Energy= -59.11158671 a.u.
Kinetic Energy= 59.11306700 a.u.
Potential Energy= -118.22465371 a.u.
Virial Ratio = -1.99997496