DUGiDocsAn assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases
dc.contributor.author
dc.date.accessioned
2020-01-08T08:11:28Z
dc.date.available
2020-01-08T08:11:28Z
dc.date.issued
2005-08-16
dc.identifier.issn
0166-1280
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dc.description.abstract
A simplified model of the hardness kernel has been evaluated for the calculation of the global hardness in a series of Lewis acids and bases using the MP2 method. It is found that this simple model yields the appropriate ordering of the molecules according to their hardness values when compared to experimental available results
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10 p.
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application/pdf
dc.language.iso
eng
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Versió postprint del document publicat a: https://doi.org/10.1016/j.theochem.2005.02.018
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© Journal of Molecular Structure-Theochem, 2005, vol. 727, núm. 1-3, p. 139-148
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Articles publicats (D-Q)
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Tots els drets reservats
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Torrent Sucarrat, Miquel Luis Luis, Josep Maria Duran i Portas, Miquel Solà i Puig, Miquel 2005 An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases Journal of Molecular Structure-Theochem 727 1-3 139 148
dc.subject
dc.title
An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
003877
dc.type.peerreviewed
peer-reviewed