(1s 2 ) 1 S Z=10 Ne 8+
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 | 9.455440 | 0.969610 |
| 2 | 1s | 17.369700 | 0.035730 |
| 3 | 1s | 27.777100 | -0.001380 |
| ORB.ENERGY,a.u. | -43.916790 |
| NORM | 1.000007 | < R > | 0.155865 | < R2 > | 0.032551 | < 1/R > | 9.687455 | < 1/R**2 > | 189.311128 |
Total Energy= -93.86174034 a.u.
Kinetic Energy= 93.85974497 a.u.
Potential Energy= -187.72148531 a.u.
Virial Ratio = -2.00002126