(2s 2 ) 1 S Z=14 Si 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 | 13.569900 | -0.312090 | 0.977940 |
| 2 | 1s | 25.420300 | -0.002240 | 0.017290 |
| 3 | 2s | 5.865440 | 1.228120 | -0.000350 |
| 4 | 2s | 10.912100 | -0.242610 | 0.009550 |
| ORB.ENERGY,a.u. | -17.294190 | -84.441730 |
| NORM | 1.000001 | 1.000012 | < R > | 0.481996 | 0.110274 | < R2 > | 0.271411 | 0.016278 | < 1/R > | 3.042951 | 13.671330 | < 1/R**2 > | 37.311212 | 376.258065 |
Total Energy= -223.82418614 a.u.
Kinetic Energy= 223.82511738 a.u.
Potential Energy= -447.64930352 a.u.
Virial Ratio = -1.99999584