### 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 original | English |
---|---|

Páginas (desde-hasta) | 496-504 |

Número de páginas | 9 |

Publicación | Journal of Computational Chemistry |

Volumen | 24 |

N.º | 4 |

DOI | |

Estado | Published - mar 2003 |

### Huella dactilar

### ASJC Scopus subject areas

- Chemistry(all)
- Computational Mathematics

### Citar esto

*Journal of Computational Chemistry*,

*24*(4), 496-504. https://doi.org/10.1002/jcc.10242

}

*Journal of Computational Chemistry*, vol. 24, n.º 4, pp. 496-504. https://doi.org/10.1002/jcc.10242

**Electron probability distribution in AIM and ELF basins.** / Chamorro, E.; Fuentealba, P.; Savin, A.

Resultado de la investigación: Article

TY - JOUR

T1 - Electron probability distribution in AIM and ELF basins

AU - Chamorro, E.

AU - Fuentealba, P.

AU - Savin, A.

PY - 2003/3

Y1 - 2003/3

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0037341415&partnerID=8YFLogxK

U2 - 10.1002/jcc.10242

DO - 10.1002/jcc.10242

M3 - Article

C2 - 12594792

AN - SCOPUS:0037341415

VL - 24

SP - 496

EP - 504

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 4

ER -