(2s 2 ) 1 S Z= 3 Li -
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 | 2.474720 | -0.100340 | 0.897600 |
| 2 | 1s | 4.692090 | -0.011000 | 0.112120 |
| 3 | 2s | 0.267630 | 0.397680 | -0.000030 |
| 4 | 2s | 0.533990 | 0.560890 | 0.000160 |
| 5 | 2s | 1.011290 | 0.204780 | -0.001080 |
| 6 | 2s | 1.662850 | -0.079060 | 0.007500 |
| ORB.ENERGY,a.u. | -0.014530 | -2.322740 |
| NORM | 0.999998 | 1.000012 | < R > | 5.748297 | 0.572942 | < R2 > | 43.512879 | 0.446370 | < 1/R > | 0.249562 | 2.685499 | < 1/R**2 > | 0.225594 | 14.894056 |
Total Energy= -7.42828691 a.u.
Kinetic Energy= 7.42837388 a.u.
Potential Energy= -14.85666080 a.u.
Virial Ratio = -1.99998829