(1s 2 ) 1 S Z=13 Al 11+
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 | 12.448500 | 0.974830 |
| 2 | 1s | 22.273900 | 0.029460 |
| 3 | 1s | 32.426600 | -0.001250 |
| ORB.ENERGY,a.u. | -76.541720 |
| NORM | 1.000022 | < R > | 0.118823 | < R2 > | 0.018896 | < 1/R > | 12.687777 | < 1/R**2 > | 324.072940 |
Total Energy= -160.98940936 a.u.
Kinetic Energy= 160.98975797 a.u.
Potential Energy= -321.97916733 a.u.
Virial Ratio = -1.99999783