Item


Communication: An approximation to Bader’s topological atom

A new, more flexible definition of fuzzy Voronoi cells is proposed as a computationally efficient alternative to Bader’s Quantum Theory of Atoms in Molecules (QTAIM) partitioning of the physical space for large-scale routine calculations. The new fuzzy scheme provides atomic charges, delocalization indices, and molecular energy components very close to those obtained using QTAIM. The method is flexible enough to either ignore the presence of spurious non-nuclear attractors or to readily incorporate them by introducing additional fuzzy Voronoi cells

Financial help has been furnished by the Spanish MICINN Project No. CTQ2011-23441/BQU, the FEDER UNGI08-4E-003, and the Generalitat de Catalunya SGR528 grants. Support from the Xarxa de Referencia en Quimica Teorica i Computacional is also acknowledged. E. R.-C. acknowledges support from the Spanish FPU program (Grant No. AP2008-01231)

© Journal of Chemical Physics, 2013, vol. 139, núm. 7, p. 1-4

American Institute of Physics

Author: Salvador Sedano, Pedro
Ramos-Cordoba, Eloy
Date: 2013 August
Abstract: A new, more flexible definition of fuzzy Voronoi cells is proposed as a computationally efficient alternative to Bader’s Quantum Theory of Atoms in Molecules (QTAIM) partitioning of the physical space for large-scale routine calculations. The new fuzzy scheme provides atomic charges, delocalization indices, and molecular energy components very close to those obtained using QTAIM. The method is flexible enough to either ignore the presence of spurious non-nuclear attractors or to readily incorporate them by introducing additional fuzzy Voronoi cells
Financial help has been furnished by the Spanish MICINN Project No. CTQ2011-23441/BQU, the FEDER UNGI08-4E-003, and the Generalitat de Catalunya SGR528 grants. Support from the Xarxa de Referencia en Quimica Teorica i Computacional is also acknowledged. E. R.-C. acknowledges support from the Spanish FPU program (Grant No. AP2008-01231)
Format: application/pdf
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/9306
Language: eng
Publisher: American Institute of Physics
Collection: MICINN/PN 2012-2014/CTQ2011-23441
AGAUR/2009-2014/2009 SGR-528
Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.4818751
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 2013, vol. 139, núm. 7, p. 1-4
Rights: Tots els drets reservats
Subject: Enllaços químics
Chemical bonds
Dinàmica
Dinamics
Materials -- Anàlisi
Materials -- Analysis
Ful·lerens
Fullerenes
Title: Communication: An approximation to Bader’s topological atom
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

Subjects

Authors