(2s 1 ) 2 S Z= 4 Be +
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 | 3.497710 | -0.204620 | 0.922640 |
| 2 | 1s | 6.502270 | -0.015660 | 0.078790 |
| 3 | 2s | 1.183830 | 1.108080 | 0.000520 |
| 4 | 2s | 2.627710 | -0.132900 | 0.011480 |
| ORB.ENERGY,a.u. | -0.666150 | -5.138290 |
| NORM | 0.999992 | 0.999986 | < R > | 2.280092 | 0.414984 | < R2 > | 6.089135 | 0.233039 | < 1/R > | 0.607467 | 3.682449 | < 1/R**2 > | 1.450978 | 27.767449 |
Total Energy= -14.27724301 a.u.
Kinetic Energy= 14.27764418 a.u.
Potential Energy= -28.55488719 a.u.
Virial Ratio = -1.99997190