Ítem


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)

info:eu-repo/grantAgreement/MICINN//CTQ2011-23441/ES/NUEVOS ENFOQUES PARA EL ESTUDIO COMPUTACIONAL DE BIOMOLECULAS, INTERACCIONES DE ESPIN EN AGREGADOS METALICOS Y SISTEMAS MOLECULARES DE ALMACENAMIENTO DE HIDROGENO/

American Institute of Physics

Director: Ministerio de Ciencia e Innovación (Espanya)
Generalitat de Catalunya. Agència de Gestió d’Ajuts Universitaris i de Recerca
Autor: Salvador Sedano, Pedro
Ramos Cordoba, Eloy
Data: agost 2013
Resum: 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
Accés al document: http://hdl.handle.net/10256/9306
Llenguatge: eng
Editor: American Institute of Physics
Col·lecció: info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4818751
info:eu-repo/semantics/altIdentifier/issn/0021-9606
info:eu-repo/semantics/altIdentifier/eissn/1089-7690
AGAUR/2009-2014/2009 SGR-528
És part de: info:eu-repo/grantAgreement/MICINN//CTQ2011-23441/ES/NUEVOS ENFOQUES PARA EL ESTUDIO COMPUTACIONAL DE BIOMOLECULAS, INTERACCIONES DE ESPIN EN AGREGADOS METALICOS Y SISTEMAS MOLECULARES DE ALMACENAMIENTO DE HIDROGENO/
Drets: Tots els drets reservats
Matèria: Enllaços químics
Chemical bonds
Dinàmica
Dinamics
Materials -- Anàlisi
Materials -- Analysis
Ful·lerens
Fullerenes
Títol: Communication: An approximation to Bader’s topological atom
Tipus: info:eu-repo/semantics/article
Repositori: DUGiDocs

Matèries

Autors