Hi Dave, Absolutely. Just make a FEFF calculation for each, and then put a variable in the S02 field of the paths to weight the two possibilities. Slightly more explicitly: guess FracBridge = 0.5 def FracOneOxOneAcid = 1 - FracBridge Then in the paths associated with the FEFF calculation for the bridging ligands, make S02 amp * FracBridge and in the other FEFF calculation, make S02 amp * FracOneOxOneAcid --Scott Calvin Sarah Lawrence College On Jul 9, 2008, at 3:37 PM, heavy Deez wrote:
Hi All
I have a metal that (i think) has two briding oxo ligands. When I add an lewis acid it looks as though some fraction of the bridging oxo ligands are accepting the acid. Using artemis (I'm using the windows version) can I have two models (A: a metal with two briding oxos and B: a metal with one oxygen path and one lewis acid path) and try to fit a combination of those two models to the data?
Dave