Show simple item record

Condensation of Frontier Molecular Orbital Fukui Functions

Authordc.contributor.authorBulat, Felipe A. 
Authordc.contributor.authorChamorro, Eduardo 
Authordc.contributor.authorFuentealba Rosas, Patricio 
Authordc.contributor.authorToro Labbé, Alejandro 
Admission datedc.date.accessioned2018-12-19T20:28:37Z
Available datedc.date.available2018-12-19T20:28:37Z
Publication datedc.date.issued2004
Cita de ítemdc.identifier.citationJournal of Physical Chemistry A, Volumen 108, Issue 2, 2018, Pages 342-349
Identifierdc.identifier.issn10895639
Identifierdc.identifier.other10.1021/jp036416r
Identifierdc.identifier.urihttps://repositorio.uchile.cl/handle/2250/153565
Abstractdc.description.abstractA comparison of the regional Fukui index evaluation within the frontier molecular orbital (FMO) Fukui functions is presented. The atoms-in-molecules (AIM) real space-based condensation scheme is compared against a basis set-based condensation scheme and the reliability of the produced reactivity trends is compared. The AIM condensation scheme turns out to give the best results. Furthermore, the AIM atom condensed Fukui indexes can be formally proven to be nonnegative.
Lenguagedc.language.isoen
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link to Licensedc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
Sourcedc.sourceJournal of Physical Chemistry A
Keywordsdc.subjectPhysical and Theoretical Chemistry
Títulodc.titleCondensation of Frontier Molecular Orbital Fukui Functions
Document typedc.typeArtículo de revista
Catalogueruchile.catalogadorcrb
Indexationuchile.indexArtículo de publicación SCOPUS
uchile.cosechauchile.cosechaSI


Files in this item

Icon
Name:
Condensation of Frontier Molecular ...
Size:
218.8Kb
Format:
PDF

This item appears in the following Collection(s)

Show simple item record

Attribution-NonCommercial-NoDerivs 3.0 Chile
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile