(1s 2 ) 1 S Z= 5 B 3+
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 | 4.444220 | 0.930360 |
| 2 | 1s | 7.902740 | 0.077860 |
| 3 | 1s | 11.313800 | 0.000130 |
| ORB.ENERGY,a.u. | -9.541940 |
| NORM | 0.999991 | < R > | 0.324472 | < R2 > | 0.141861 | < 1/R > | 4.687481 | < 1/R**2 > | 44.743674 |
Total Energy= -21.98606587 a.u.
Kinetic Energy= 21.98644762 a.u.
Potential Energy= -43.97251349 a.u.
Virial Ratio = -1.99998264