(2p 6 ) 1 S Z=18 Ar 8+
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 | 17.958200 | -0.270450 | 0.930020 |
| 2 | 1s | 27.899500 | -0.004930 | 0.025040 |
| 3 | 2s | 8.154760 | 0.241130 | 0.003470 |
| 4 | 2s | 15.906400 | -0.141870 | 0.055660 |
| 5 | 2s | 6.287130 | 0.882300 | -0.000660 |
| ORB.ENERGY,a.u. | -18.257880 | -125.002690 | |
| NORM | 0.999996 | 1.000018 | < R > | 0.408476 | 0.086060 | < R2 > | 0.196970 | 0.009947 | < 1/R > | 3.585158 | 17.559872 | < 1/R**2 > | 52.761493 | 621.486422 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.572980 | 0.532430 |
| 2 | 2p | 10.733300 | 0.191390 |
| 3 | 2p | 5.472030 | 0.306020 |
| 4 | 2p | 22.634600 | 0.003170 |
| ORB.ENERGY,a.u. | -15.601100 |
| NORM | 1.000006 | < R > | 0.370171 | < R2 > | 0.168851 | < 1/R > | 3.486019 | < 1/R**2 > | 16.824870 |
Total Energy= -505.97299961 a.u.
Kinetic Energy= 505.97556908 a.u.
Potential Energy= -1011.94856869 a.u.
Virial Ratio = -1.99999492