(1s 2 ) 1 S Z= 2 He 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 | |
| 1 | 1s | 1.459500 | 1.347900 |
| 2 | 3s | 5.324400 | -0.001613 |
| 3 | 2s | 2.629800 | -0.100506 |
| 4 | 2s | 1.750400 | -0.270779 |
| ORB.ENERGY,a.u. | -0.917955 |
| NORM | 1.000002 | < R > | 0.927274 | < R2 > | 1.184822 | < 1/R > | 1.687285 | < 1/R**2 > | 5.995509 |
Total Energy= -2.86168298 a.u.
Kinetic Energy= 2.86168495 a.u.
Potential Energy= -5.72336793 a.u.
Virial Ratio = -1.99999931