(2s 1 ) 2 S Z=12 Mg 9+
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 | 2s - electron | 1s - electron | |
| 1 | 1s | 11.500900 | -0.318220 | 0.971730 |
| 2 | 1s | 20.305100 | -0.003150 | 0.027230 |
| 3 | 2s | 5.146070 | 1.294210 | 0.000420 |
| 4 | 2s | 8.792240 | -0.307450 | 0.005310 |
| ORB.ENERGY,a.u. | -10.996990 | -51.853390 |
| NORM | 1.000000 | 0.999994 | < R > | 0.559233 | 0.129233 | < R2 > | 0.364713 | 0.022376 | < 1/R > | 2.625344 | 11.675844 | < 1/R**2 > | 27.804042 | 274.709048 |
Total Energy= -150.08384425 a.u.
Kinetic Energy= 150.08755089 a.u.
Potential Energy= -300.17139514 a.u.
Virial Ratio = -1.99997530