DUGiDocsThe electron-pair density distribution of the 1,3Πu excited states of H2
dc.contributor.author
dc.date.accessioned
2019-09-25T11:18:38Z
dc.date.available
2019-09-25T11:18:38Z
dc.date.issued
2016-07-10
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0008-4042
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dc.description.abstract
The non-monotonic behavior of the electron repulsion energy and the inter-electronic distance, as a function of the internuclear separation, in the 3πu excited state of the hydrogen molecule has been assessed by explicit calculation and analysis of the electron-pair density distribution functions from high level ab initio full configuration interaction wave functions, for both the 3πu and the 1πu states. Additionally, Hund's rule as applied to these two states has been accounted for in terms of simple electronic shielding effects induced by wave function antisymmetrization
dc.description.sponsorship
This research has been funded by Euskal Herriko Unibertsitatea (the Univer-
sity of the Basque Country), Eusko Jaurlaritza (the Basque Government) and
the Spanish Office of Science and Technology (MINECO CTQ2014-52525-P)
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
NRC Research Press
dc.relation
info:eu-repo/grantAgreement/MINECO//CTQ2014-52525-P/ES/FUNCIONALES DFT PARA EL CALCULO DE PROPIEDADES OPTICAS NO LINEALES/
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Versió preprint del document publicat a: https://doi.org/10.1139/cjc-2016-0203
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© Canadian Journal of Chemistry, 2016, vol. 94, núm. 12, p. 998-1001
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Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
dc.title
The electron-pair density distribution of the 1,3Πu excited states of H2
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.type.version
info:eu-repo/semantics/submittedVersion
dc.identifier.doi
dc.identifier.idgrec
026302
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dc.relation.ProjectAcronym
dc.identifier.eissn
1480-3291