(1s 2 ) 1 S Z= 2 He 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3.
RELATIVISTIC WAVE FUNCTIONS:
Su Z., Coppens P.// Acta Cryst. A53, 749-762 (1997);
Macchi P., Coppens P., // Acta Cryst.A57, 656-662 (2001)harker.chem.buffalo.edu/group/wavtable.html
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 1.459600 | 1.348020 |
| 2 | 2s | 2.629810 | -0.100560 |
| 3 | 2s | 1.750410 | -0.270800 |
| 4 | 3s | 5.324400 | -0.001670 |
| NORM | 1.000008 | < R > | 0.927213 | < R2 > | 1.184662 | < 1/R > | 1.687447 | < 1/R**2 > | 5.996850 |