Electron probability distribution in AIM and ELF basins

E. Chamorro, P. Fuentealba, A. Savin

Resultado de la investigación: Contribución a una revistaArtículo

47 Citas (Scopus)

Resumen

The probabilities of finding a certain number of electrons enclosed in a given volume is calculated and discussed for a series of molecules. Two different methodologies to do the partition of the molecular space in separate volumes are investigated: the Atoms in the Molecules. AIM, topologic analysis of the Electron Localization Function (ELF). The formulas to calculate the probability distribution are reviewed and the way to implement them shortly explained. For a series of molecules, we present how the probability distribution complement the chemical information about the localization of the electrons in certain regions of the space. The calculations show that the probability of finding Z electrons in the AIM atomic basin associated to an atom of atomic number Z is, in general, low, even when the average number of electrons is close to Z. The probability distribution on the ELF basins associated to bonds yields new insight about the nature of the respective bond.

Idioma originalInglés
Páginas (desde-hasta)496-504
Número de páginas9
PublicaciónJournal of Computational Chemistry
Volumen24
N.º4
DOI
EstadoPublicada - mar 2003

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Matemática computacional

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