(1s 2 ) 1 S Z=12 Mg 10+
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 | 11.448100 | 0.972610 |
| 2 | 1s | 20.449900 | 0.031810 |
| 3 | 1s | 30.592700 | -0.001130 |
| ORB.ENERGY,a.u. | -64.666740 |
| NORM | 0.999999 | < R > | 0.129045 | < R2 > | 0.022294 | < 1/R > | 11.687330 | < 1/R**2 > | 275.140551 |
Total Energy= -136.61100149 a.u.
Kinetic Energy= 136.60734915 a.u.
Potential Energy= -273.21835064 a.u.
Virial Ratio = -2.00002674