(1s 2 ) 1 S Z=17 Cl 15+
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 | 16.449400 | 0.980970 |
| 2 | 1s | 29.647300 | 0.023140 |
| 3 | 1s | 39.575100 | -0.001820 |
| ORB.ENERGY,a.u. | -134.041660 |
| NORM | 0.999994 | < R > | 0.090229 | < R2 > | 0.010886 | < 1/R > | 16.687282 | < 1/R**2 > | 559.713324 |
Total Energy= -278.48449034 a.u.
Kinetic Energy= 278.48048965 a.u.
Potential Energy= -556.96497999 a.u.
Virial Ratio = -2.00001437