Croatica Chemica Acta, Vol. 94 No. 1, 2021.
Izvorni znanstveni članak
https://doi.org/10.5562/cca3817
Decomposition of Molecular Integrals into Atomic Contributions via Becke Partitioning Scheme: a Caveat
Francesco F. Summa
orcid.org/0000-0001-7573-7136
; Department of Chemistry and Biology, University of Salerno, via Giovanni Paolo II 132, 84084, Fisciano (SA), Italy
Guglielmo Monaco
; Department of Chemistry and Biology, University of Salerno, via Giovanni Paolo II 132, 84084, Fisciano (SA), Italy
Riccardo Zanasi
orcid.org/0000-0002-8374-6080
; Department of Chemistry and Biology, University of Salerno, via Giovanni Paolo II 132, 84084, Fisciano (SA), Italy
Sažetak
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.
This work is licensed under a Creative Commons Attribution 4.0 International License.
Ključne riječi
molecular integrals; atomic contributions; density functions; bond critical points; charge transfer
Hrčak ID:
265152
URI
Datum izdavanja:
28.6.2021.
Posjeta: 744 *