(2s 1 ) 2 S Z=13 Al 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 | 2s - electron | 1s - electron | |
| 1 | 1s | 12.509800 | -0.321610 | 0.974340 |
| 2 | 1s | 22.197700 | -0.002560 | 0.024240 |
| 3 | 2s | 5.636330 | 1.300250 | 0.000340 |
| 4 | 2s | 9.597480 | -0.313430 | 0.005480 |
| ORB.ENERGY,a.u. | -16.200730 | -74.204460 |
| NORM | 1.000008 | 0.999998 | < R > | 0.511442 | 0.118987 | < R2 > | 0.305045 | 0.018961 | < 1/R > | 2.875942 | 12.675560 | < 1/R**2 > | 33.352209 | 323.575880 |
Total Energy= -177.18643828 a.u.
Kinetic Energy= 177.18847882 a.u.
Potential Energy= -354.37491710 a.u.
Virial Ratio = -1.99998848