Hello, I am having some trouble with a first shell fitting. I have good reason to believe that the compound crystal structure should be quite similar to the starting input structure from other reliable analysis. The closest neighbor paths V-O is 1.61 A away so I set R to 0.8 as a start. I summed what I think are pertinent paths together and tried to fit these paths to a first shell. The bmp file attached contains the fit, summed paths, and the data all in R-space. The fit comes away with a small amplitude, huge E0 of close to -21 eV and negative delr & ss. I have included the artemis project. Is the k-space any indication that the data is too noisy? Any suggestions and or questions would be greatly appreciated. Thank you all, Chris Patridge UB Graduate Student Department of Chemistry Cell: 315-529-0501
