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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)

American Institute of Physics

Author: Salvador Sedano, Pedro
Ramos-Cordoba, Eloy
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)
Document access: http://hdl.handle.net/2072/238631
Language: eng
Publisher: American Institute of Physics
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: Recercat

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