(2s 2 ) 1 S Z= 4 Be 0
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 | 3.471160 | -0.170920 | 0.917960 |
| 2 | 1s | 6.368610 | -0.014550 | 0.087240 |
| 3 | 2s | 0.778200 | 0.211860 | 0.001080 |
| 4 | 2s | 0.940670 | 0.624990 | -0.001990 |
| 5 | 2s | 1.487250 | 0.266620 | 0.001760 |
| 6 | 2s | 2.718300 | -0.099190 | 0.006280 |
| ORB.ENERGY,a.u. | -0.309270 | -4.732670 |
| NORM | 0.999993 | 0.999992 | < R > | 2.649409 | 0.414994 | < R2 > | 8.426407 | 0.232957 | < 1/R > | 0.522515 | 3.681837 | < 1/R**2 > | 1.056119 | 27.755918 |
Total Energy= -14.57294323 a.u.
Kinetic Energy= 14.57280645 a.u.
Potential Energy= -29.14574968 a.u.
Virial Ratio = -2.00000939