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Molecular Charge Density Analysis

  1. Oct 24, 2014 #1
    How would one go about estimating the relative position of the center of charge density (with respect to oxygen) in ruthenium oxide vs. silicon oxide? (Hypothetically) My real quandary is with the relative screening experienced by oxygen core electrons in silicon dixoide vs. ruthenium dioxide, but I thought the above question would be an easier starting point for someone who has no experience in computational chemistry, like myself.
  2. jcsd
  3. Oct 25, 2014 #2


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    As I understood from your other questions you are interested in simulating ESCA or XPS spectra. This is usually done using the ##\Delta## SCF method which should be implemented in standard quantum chemistry software.
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