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Keywords:

  • Chemical bonding;
  • Crystal binding;
  • Electronic structure;
  • Shape optimization;
  • Diamond structure

Abstract

Regions of space are defined to maximize the probability to find two electrons in it. They can be interpreted as regions where Lewis’ electron pairs are most likely to be found. These maximum probability domains (MPDs) provide information similar to that obtained from the electron localization function (ELF), but is not identical to it. The elements in the diamond structure provide examples for a comparison.