(1s 2 ) 1 S Z=11 Na 9+
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 | 10.447500 | 0.969930 |
| 2 | 1s | 18.641600 | 0.034760 |
| 3 | 1s | 28.309500 | -0.001090 |
| ORB.ENERGY,a.u. | -53.791770 |
| NORM | 0.999990 | < R > | 0.141192 | < R2 > | 0.026700 | < 1/R > | 10.687234 | < 1/R**2 > | 230.224022 |
Total Energy= -114.23501655 a.u.
Kinetic Energy= 114.23170294 a.u.
Potential Energy= -228.46671950 a.u.
Virial Ratio = -2.00002901