DUGiDocsCommunication: An approximation to Bader's topological atom
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dc.date.accessioned
2014-09-08T11:38:58Z
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2014-09-08T11:38:58Z
dc.date.issued
2013-08
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0021-9606
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dc.description.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
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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)
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application/pdf
dc.language.iso
eng
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American Institute of Physics
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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/
AGAUR/2009-2014/2009 SGR-528
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.4818751
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© Journal of Chemical Physics, 2013, vol. 139, núm. 7, p. 1-4
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Articles publicats (D-Q)
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Tots els drets reservats
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dc.title
Communication: An approximation to Bader's topological atom
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info:eu-repo/semantics/article
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info:eu-repo/semantics/openAccess
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Cap
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info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
018368
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dc.identifier.eissn
1089-7690