(2p 5 ) 2 P Z= 9 F 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 | 2s - electron | |
| 1 | 1s | 12.667300 | 0.372830 | -0.052010 |
| 2 | 1s | 7.403410 | 0.451840 | 0.427050 |
| 3 | 2s | 10.674910 | 0.210720 | -0.059380 |
| 4 | 2s | 3.754630 | -0.014140 | -0.360320 |
| 5 | 2s | 2.500940 | 0.023260 | -0.516270 |
| 6 | 2s | 1.858090 | 0.008310 | -0.237840 |
| 7 | 3s | 23.250260 | -0.000310 | -0.000460 |
| NORM | 1.000012 | 1.000007 | < R > | 0.177119 | 0.998581 | < R2 > | 0.043157 | 1.212534 | < 1/R > | 8.617276 | 1.479747 | < 1/R**2 > | 150.842937 | 9.437711 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 11.013390 | 0.004950 |
| 2 | 2p | 4.996390 | 0.130770 |
| 3 | 2p | 3.153330 | 0.338150 |
| 4 | 2p | 1.972840 | 0.397250 |
| 5 | 2p | 1.365090 | 0.223580 |
| NORM | 1.000009 | < R > | 1.083402 | < R2 > | 1.538879 | < 1/R > | 1.272767 | < 1/R**2 > | 2.398141 |