Decomposition of molecular integrals into physically meaningful atomic contributions by means of the Becke integration scheme requires some care with respect to the choice of suitable atomic size adjustments. Using a simple illustrative example, it is shown that the adjustment of cell boundaries, as originally proposed by considering Bragg-Slater atomic radii, does not provide reliable results. Alternatively, the positions of the bond critical points of the electron density can be adopted to define heteronuclear cutoff profiles which allow for a more reasonable atomic partition of the molecular electron density.

Decomposition of molecular integrals into atomic contributions via becke partitioning scheme: A caveat

Summa F. F.;Monaco G.;Zanasi R.
2021-01-01

Abstract

Decomposition of molecular integrals into physically meaningful atomic contributions by means of the Becke integration scheme requires some care with respect to the choice of suitable atomic size adjustments. Using a simple illustrative example, it is shown that the adjustment of cell boundaries, as originally proposed by considering Bragg-Slater atomic radii, does not provide reliable results. Alternatively, the positions of the bond critical points of the electron density can be adopted to define heteronuclear cutoff profiles which allow for a more reasonable atomic partition of the molecular electron density.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11386/4776861
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 2
  • ???jsp.display-item.citation.isi??? 2
social impact