(2p 6 ) 1 S Z=13 Al 3+
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 | 2s - electron | |
| 1 | 1s | 18.633260 | 0.346911 | 0.207127 |
| 2 | 1s | 10.823379 | 0.516532 | -0.151548 |
| 3 | 2s | 15.315626 | 0.222781 | 0.108378 |
| 4 | 2s | 5.748759 | -0.178564 | 0.151948 |
| 5 | 2s | 4.031166 | -0.186162 | 0.621456 |
| 6 | 2s | 2.904238 | -0.186845 | 0.230193 |
| 7 | 3s | 33.546536 | 0.000789 | -0.001656 |
| 8 | 3s | 2.136171 | 0.100116 | -0.032370 |
| 9 | 3s | 1.418275 | -0.045901 | -0.019309 |
| 10 | 3s | 1.055058 | -0.011886 | 0.033132 |
| NORM | 1.000001 | 1.000001 | < R > | 0.192856 | 0.545675 | < R2 > | 0.100738 | 0.380011 | < 1/R > | 12.170188 | 2.835072 | < 1/R**2 > | 323.272289 | 23.594610 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 14.498218 | 0.016209 |
| 2 | 2p | 6.656438 | 0.208094 |
| 3 | 2p | 4.218347 | 0.476413 |
| 4 | 2p | 3.005073 | 0.337963 |
| 5 | 3p | 11.081374 | 0.023716 |
| 6 | 3p | 1.678456 | -0.006017 |
| 7 | 3p | 1.078842 | -0.001228 |
| 8 | 3p | 0.749405 | 0.001449 |
| NORM | 1.000000 | < R > | 0.595466 | < R2 > | 0.445961 | < 1/R > | 2.218793 | < 1/R**2 > | 6.995289 |