(2s 2 ) 1 S Z=18 Ar 14+
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 | 17.602000 | -0.320800 | 0.982930 |
| 2 | 1s | 33.670400 | -0.001770 | 0.011880 |
| 3 | 2s | 7.810710 | 1.251240 | -0.000450 |
| 4 | 2s | 14.231900 | -0.266750 | 0.009300 |
| ORB.ENERGY,a.u. | -31.099540 | -144.346970 |
| NORM | 0.999997 | 1.000007 | < R > | 0.364600 | 0.085221 | < R2 > | 0.155251 | 0.009713 | < 1/R > | 4.044249 | 17.670178 | < 1/R**2 > | 65.849389 | 627.643830 |
Total Energy= -377.53724538 a.u.
Kinetic Energy= 377.53948095 a.u.
Potential Energy= -755.07672632 a.u.
Virial Ratio = -1.99999408