(2s 1 ) 2 S Z=18 Ar 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 | 2s - electron | 1s - electron | |
| 1 | 1s | 17.554200 | -0.334330 | 0.984390 |
| 2 | 1s | 32.956500 | 0.000090 | 0.013400 |
| 3 | 2s | 8.099700 | 1.328800 | 0.000220 |
| 4 | 2s | 13.505700 | -0.340790 | 0.005350 |
| ORB.ENERGY,a.u. | -33.585740 | -147.583380 |
| NORM | 1.000000 | 1.000000 | < R > | 0.358404 | 0.085200 | < R2 > | 0.149806 | 0.009710 | < 1/R > | 4.128166 | 17.674626 | < 1/R**2 > | 68.605323 | 627.955894 |
Total Energy= -346.44641749 a.u.
Kinetic Energy= 346.45297956 a.u.
Potential Energy= -692.89939705 a.u.
Virial Ratio = -1.99998106