(2s 2 ) 1 S Z=17 Cl 13+
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 | 16.588000 | -0.319660 | 0.981930 |
| 2 | 1s | 31.432500 | -0.001690 | 0.013260 |
| 3 | 2s | 7.327400 | 1.247960 | -0.000400 |
| 4 | 2s | 13.366300 | -0.262780 | 0.008980 |
| ORB.ENERGY,a.u. | -27.273100 | -127.870510 |
| NORM | 0.999991 | 0.999996 | < R > | 0.388219 | 0.090352 | < R2 > | 0.176023 | 0.010920 | < 1/R > | 3.793934 | 16.670283 | < 1/R**2 > | 57.960358 | 558.794921 |
Total Energy= -335.35553989 a.u.
Kinetic Energy= 335.35832403 a.u.
Potential Energy= -670.71386392 a.u.
Virial Ratio = -1.99999170