(2s 1 ) 2 S Z= 5 B 2+
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 | 4.502580 | -0.239230 | 0.937650 |
| 2 | 1s | 8.278380 | -0.013560 | 0.062140 |
| 3 | 2s | 1.682990 | 1.154110 | 0.000640 |
| 4 | 2s | 3.406080 | -0.177880 | 0.010540 |
| ORB.ENERGY,a.u. | -1.389850 | -8.807700 |
| NORM | 0.999996 | 1.000010 | < R > | 1.636303 | 0.325212 | < R2 > | 3.128746 | 0.142681 | < 1/R > | 0.863359 | 4.680683 | < 1/R**2 > | 2.984726 | 44.640375 |
Total Energy= -23.37616234 a.u.
Kinetic Energy= 23.37666213 a.u.
Potential Energy= -46.75282447 a.u.
Virial Ratio = -1.99997862