[Ifeffit] E0 problems

[Chris Patridge]

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 

 

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