(1s 2 ) 1 S Z= 7 N 5+
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 | 6.452150 | 0.954450 |
| 2 | 1s | 11.698800 | 0.052280 |
| 3 | 1s | 19.744400 | -0.000960 |
| ORB.ENERGY,a.u. | -20.291810 |
| NORM | 1.000000 | < R > | 0.226463 | < R2 > | 0.068875 | < 1/R > | 6.687555 | < 1/R**2 > | 90.572640 |
Total Energy= -44.73617627 a.u.
Kinetic Energy= 44.73704397 a.u.
Potential Energy= -89.47322024 a.u.
Virial Ratio = -1.99998060