(2p 4 ) 3 P Z= 8 O 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 | 11.389040 | 0.358540 | 0.074780 |
| 2 | 1s | 6.589160 | 0.463290 | 0.196860 |
| 3 | 2s | 9.457550 | 0.212780 | 0.052400 |
| 4 | 2s | 3.248710 | -0.013550 | -0.510690 |
| 5 | 2s | 2.161270 | 0.028440 | -0.520070 |
| 6 | 2s | 1.641810 | 0.001400 | -0.075530 |
| 7 | 3s | 20.505240 | 0.000830 | -0.003890 |
| NORM | 1.000022 | 0.999992 | < R > | 0.200119 | 1.139777 | < R2 > | 0.054901 | 1.578486 | < 1/R > | 7.627286 | 1.292187 | < 1/R**2 > | 118.283328 | 7.173974 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.647110 | 0.005830 |
| 2 | 2p | 4.332130 | 0.126600 |
| 3 | 2p | 2.750510 | 0.329260 |
| 4 | 2p | 1.752500 | 0.394880 |
| 5 | 2p | 1.246540 | 0.232100 |
| NORM | 1.000009 | < R > | 1.232195 | < R2 > | 1.975362 | < 1/R > | 1.111434 | < 1/R**2 > | 1.820517 |