(2s 1 ) 2 S Z= 3 Li 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2.
ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:
Bunge C.F. et all, // Atomic Data and Nuclear Data Tables 53,113-162(1993)
Bunge C.F. at all //Phys. Rev. A46, 3691-3696(1992)
www.ccl.net/cca/data/atomic-RHF-wavefunctions/index.shtml
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 1s - electron | 2s - electron | |
| 1 | 1s | 4.306900 | 0.141279 | -0.022416 |
| 2 | 1s | 2.457300 | 0.874231 | -0.135791 |
| 3 | 3s | 6.785000 | -0.005201 | 0.000389 |
| 4 | 2s | 7.452700 | -0.002307 | -0.000068 |
| 5 | 2s | 1.850400 | 0.006985 | -0.076544 |
| 6 | 2s | 0.766700 | -0.000305 | 0.340542 |
| 7 | 2s | 0.636400 | 0.000760 | 0.715708 |
| ORB.ENERGY,a.u. | -2.477741 | -0.196323 |
| NORM | 1.000000 | 1.000000 | < R > | 0.573125 | 3.873659 | < R2 > | 0.446803 | 17.738414 | < 1/R > | 2.685032 | 0.345391 | < 1/R**2 > | 14.888293 | 0.435424 |
Total Energy= -7.43272500 a.u.
Kinetic Energy= 7.43272171 a.u.
Potential Energy= -14.86544671 a.u.
Virial Ratio = -2.00000044