(1s 2 ) 1 S Z= 4 Be 2+
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 | 5.764776 | 0.289402 |
| 2 | 1s | 3.712093 | 0.468491 |
| 3 | 3s | 9.967644 | -0.000897 |
| 4 | 3s | 3.716092 | 0.051105 |
| 5 | 2s | 4.456025 | 0.247473 |
| 6 | 2s | 1.291787 | -0.003125 |
| 7 | 2s | 0.855441 | 0.002362 |
| NORM | 1.000000 | < R > | 0.414035 | < R2 > | 0.231732 | < 1/R > | 3.688895 | < 1/R**2 > | 27.855519 |