(1s 2 ) 1 S Z= 3 Li +
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 | 2.463760 | 0.894590 |
| 2 | 1s | 4.703590 | 0.118390 |
| 3 | 1s | 6.466940 | -0.002320 |
| 4 | 1s | 1.357900 | 0.004450 |
| ORB.ENERGY,a.u. | -2.792380 |
| NORM | 0.999986 | < R > | 0.572369 | < R2 > | 0.445307 | < 1/R > | 2.687339 | < 1/R**2 > | 14.910629 |
Total Energy= -7.23633477 a.u.
Kinetic Energy= 7.23610144 a.u.
Potential Energy= -14.47243621 a.u.
Virial Ratio = -2.00003224