9 Aug
2011
9 Aug
'11
3 p.m.
Hi Matthew, Enyuan, You're absolutely right that the JT distortion is better described as moving the ligand atoms. I was too focused on "edit feff.inp to move the atoms" and on trying to wrap my mind around R -3 m to do the correct distortion. Enyuan, you'll want to edit the atomic list with a better approximation of the the expected distortion. I do think it would be challenging to separate any reasonable distortion from an increase in sigma^2, especially with data only to 12.5Ang^-1. --Matt