(1s 2 ) 1 S Z= 3 Li +
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 | 4.307044 | 0.142223 |
| 2 | 1s | 2.457446 | 0.873743 |
| 3 | 3s | 6.784979 | -0.005064 |
| 4 | 2s | 7.452703 | -0.002372 |
| 5 | 2s | 1.850402 | 0.006879 |
| 6 | 2s | 0.766699 | -0.001247 |
| 7 | 2s | 0.636400 | -0.000102 |
| NORM | 1.000000 | < R > | 0.572278 | < R2 > | 0.445158 | < 1/R > | 2.687967 | < 1/R**2 > | 14.918354 |