Today's computational Problem

Question:

How does distance between two atoms influence bonding between those two atoms?

The Project:

Generate electron density maps of a molecule of lithium hydride (LiH), varying the radius between the nucleus of lithium and the nucleus of hydrogen. By studying the electron density maps, we can make some statements about the effect of distance on atomic bonding.

The Process:

  1. Review the application (make sure the science is clear!)
  2. Create an input file for use by a commercial quantum chemistry computer program.
  3. Run the quantum chemistry computer program.
  4. Evaluate and modify the data output.
  5. "Visualize" the data using an advanced scientific visualization program.
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