Propriedades espectroscópicas Ab initio dos dímeros de van der waals Ne2 e Ar2

Detalhes bibliográficos
Autor(a) principal: Pliego Jr.,Josefredo R.
Data de Publicação: 1997
Outros Autores: Almeida,Wagner B. de
Tipo de documento: Artigo
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421997000200005
Resumo: Results of high level ab initio calculations of the intermolecular potentials and theoretical dispersion coefficients for the Ne2 and Ar2 dimers were utilized to build analytical potentials for these species. The obtained potentials were used in the calculation of the dimers rovibrationals levels, and their respective spectroscopic constants determined. A comparison of high level experimental data with our theoretical results shows a very good agreement for Ne2, and also a good agreement for the Ar2 dimer.
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spelling Propriedades espectroscópicas Ab initio dos dímeros de van der waals Ne2 e Ar2van der Waals complexrovibrational levelsspectroscopyResults of high level ab initio calculations of the intermolecular potentials and theoretical dispersion coefficients for the Ne2 and Ar2 dimers were utilized to build analytical potentials for these species. The obtained potentials were used in the calculation of the dimers rovibrationals levels, and their respective spectroscopic constants determined. A comparison of high level experimental data with our theoretical results shows a very good agreement for Ne2, and also a good agreement for the Ar2 dimer.Sociedade Brasileira de Química1997-04-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421997000200005Química Nova v.20 n.2 1997reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40421997000200005info:eu-repo/semantics/openAccessPliego Jr.,Josefredo R.Almeida,Wagner B. depor2008-09-17T00:00:00Zoai:scielo:S0100-40421997000200005Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2008-09-17T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Propriedades espectroscópicas Ab initio dos dímeros de van der waals Ne2 e Ar2
title Propriedades espectroscópicas Ab initio dos dímeros de van der waals Ne2 e Ar2
spellingShingle Propriedades espectroscópicas Ab initio dos dímeros de van der waals Ne2 e Ar2
Pliego Jr.,Josefredo R.
van der Waals complex
rovibrational levels
spectroscopy
title_short Propriedades espectroscópicas Ab initio dos dímeros de van der waals Ne2 e Ar2
title_full Propriedades espectroscópicas Ab initio dos dímeros de van der waals Ne2 e Ar2
title_fullStr Propriedades espectroscópicas Ab initio dos dímeros de van der waals Ne2 e Ar2
title_full_unstemmed Propriedades espectroscópicas Ab initio dos dímeros de van der waals Ne2 e Ar2
title_sort Propriedades espectroscópicas Ab initio dos dímeros de van der waals Ne2 e Ar2
author Pliego Jr.,Josefredo R.
author_facet Pliego Jr.,Josefredo R.
Almeida,Wagner B. de
author_role author
author2 Almeida,Wagner B. de
author2_role author
dc.contributor.author.fl_str_mv Pliego Jr.,Josefredo R.
Almeida,Wagner B. de
dc.subject.por.fl_str_mv van der Waals complex
rovibrational levels
spectroscopy
topic van der Waals complex
rovibrational levels
spectroscopy
description Results of high level ab initio calculations of the intermolecular potentials and theoretical dispersion coefficients for the Ne2 and Ar2 dimers were utilized to build analytical potentials for these species. The obtained potentials were used in the calculation of the dimers rovibrationals levels, and their respective spectroscopic constants determined. A comparison of high level experimental data with our theoretical results shows a very good agreement for Ne2, and also a good agreement for the Ar2 dimer.
publishDate 1997
dc.date.none.fl_str_mv 1997-04-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421997000200005
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421997000200005
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.1590/S0100-40421997000200005
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Química Nova v.20 n.2 1997
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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