(2p 6 ) 1 S Z=10 Ne 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 | 13.941680 | 0.386900 | -0.045160 |
| 2 | 1s | 8.213220 | 0.438990 | 0.416360 |
| 3 | 2s | 11.884140 | 0.209580 | -0.049990 |
| 4 | 2s | 4.263540 | -0.009680 | -0.350600 |
| 5 | 2s | 2.835690 | 0.015160 | -0.523490 |
| 6 | 2s | 2.071650 | 0.009890 | -0.243790 |
| 7 | 3s | 26.034860 | -0.000970 | -0.000670 |
| NORM | 1.000009 | 1.000002 | < R > | 0.158580 | 0.889541 | < R2 > | 0.034436 | 0.963009 | < 1/R > | 9.611439 | 1.664751 | < 1/R**2 > | 187.486824 | 11.950734 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 12.323910 | 0.004680 |
| 2 | 2p | 5.652420 | 0.134100 |
| 3 | 2p | 3.557210 | 0.342990 |
| 4 | 2p | 2.205530 | 0.395340 |
| 5 | 2p | 1.494480 | 0.222070 |
| NORM | 0.999996 | < R > | 0.965155 | < R2 > | 1.228427 | < 1/R > | 1.436004 | < 1/R**2 > | 3.063429 |