Understanding Maximum Probability Domains with Simple Models

摘要: The paper presents maximum probability domains (MPDs). These are regions of the three dimensional space for which to find a given number electrons is maximal. In order clarify issues hidden by numerical uncertainties, some simple models used. They show that MPDs reproduce features one would expect using chemical intuition. For electrons, there can be several solutions, corresponding different situations (e.g. bonds). Some them equivalent, symmetry. Symmetry produce, however, alternative solutions. do not exactly partition space, and they also formed disjoint subdomains. Finally, an example shows as provided loge theory, lead difficult deal with, present MPDs.