(2s 1 ) 2 S Z=17 Cl 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 | 16.547500 | -0.332650 | 0.983270 |
| 2 | 1s | 30.877900 | -0.000150 | 0.014650 |
| 3 | 2s | 7.608430 | 1.325240 | 0.000270 |
| 4 | 2s | 12.712300 | -0.337310 | 0.005340 |
| ORB.ENERGY,a.u. | -29.668690 | -130.907530 |
| NORM | 0.999996 | 1.000014 | < R > | 0.381206 | 0.090332 | < R2 > | 0.169471 | 0.010916 | < 1/R > | 3.877586 | 16.674884 | < 1/R**2 > | 60.542225 | 559.084683 |
Total Energy= -308.09790801 a.u.
Kinetic Energy= 308.09608857 a.u.
Potential Energy= -616.19399657 a.u.
Virial Ratio = -2.00000591