(2s 2 ) 1 S Z=12 Mg 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 | 11.519700 | -0.303730 | 0.972200 |
| 2 | 1s | 20.759000 | -0.003990 | 0.025050 |
| 3 | 2s | 4.886350 | 1.207070 | -0.000030 |
| 4 | 2s | 9.332960 | -0.220910 | 0.007530 |
| ORB.ENERGY,a.u. | -11.892090 | -60.490120 |
| NORM | 1.000009 | 1.000003 | < R > | 0.574673 | 0.129272 | < R2 > | 0.385978 | 0.022385 | < 1/R > | 2.542049 | 11.671975 | < 1/R**2 > | 26.051189 | 274.550869 |
Total Energy= -161.96664053 a.u.
Kinetic Energy= 161.96802075 a.u.
Potential Energy= -323.93466128 a.u.
Virial Ratio = -1.99999148