Vibrational contribution to dipole polarizability and first hyperpolarizability of LiH

Detalhes bibliográficos
Autor(a) principal: Costa,Marcello F.
Data de Publicação: 2006
Outros Autores: Ribeiro,Mauro C. C.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000600023
Resumo: The role played by electron correlation and vibrational correction on the polarizability of the LiH molecule is demonstrated. We present results for the dipole moment, polarizability and first hyperpolarizability of the LiH molecule obtained through many-body perturbation-theory, coupled-cluster and quadratic configuration interaction methods. Our best result for the dipole polarizability, obtained using the QCISD(T) scheme, indicates that the vibrational contribution is appreciable, amounting to ca. 10% of the total polarizability. Regarding the first hyperpolarizability, the vibrational contribution is even more important and has opposite sign in comparison with the electronic contribution.
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spelling Vibrational contribution to dipole polarizability and first hyperpolarizability of LiHab initiopolarizabilityhyperpolarizabilityThe role played by electron correlation and vibrational correction on the polarizability of the LiH molecule is demonstrated. We present results for the dipole moment, polarizability and first hyperpolarizability of the LiH molecule obtained through many-body perturbation-theory, coupled-cluster and quadratic configuration interaction methods. Our best result for the dipole polarizability, obtained using the QCISD(T) scheme, indicates that the vibrational contribution is appreciable, amounting to ca. 10% of the total polarizability. Regarding the first hyperpolarizability, the vibrational contribution is even more important and has opposite sign in comparison with the electronic contribution.Sociedade Brasileira de Química2006-12-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000600023Química Nova v.29 n.6 2006reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422006000600023info:eu-repo/semantics/openAccessCosta,Marcello F.Ribeiro,Mauro C. C.eng2011-09-06T00:00:00Zoai:scielo:S0100-40422006000600023Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2011-09-06T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Vibrational contribution to dipole polarizability and first hyperpolarizability of LiH
title Vibrational contribution to dipole polarizability and first hyperpolarizability of LiH
spellingShingle Vibrational contribution to dipole polarizability and first hyperpolarizability of LiH
Costa,Marcello F.
ab initio
polarizability
hyperpolarizability
title_short Vibrational contribution to dipole polarizability and first hyperpolarizability of LiH
title_full Vibrational contribution to dipole polarizability and first hyperpolarizability of LiH
title_fullStr Vibrational contribution to dipole polarizability and first hyperpolarizability of LiH
title_full_unstemmed Vibrational contribution to dipole polarizability and first hyperpolarizability of LiH
title_sort Vibrational contribution to dipole polarizability and first hyperpolarizability of LiH
author Costa,Marcello F.
author_facet Costa,Marcello F.
Ribeiro,Mauro C. C.
author_role author
author2 Ribeiro,Mauro C. C.
author2_role author
dc.contributor.author.fl_str_mv Costa,Marcello F.
Ribeiro,Mauro C. C.
dc.subject.por.fl_str_mv ab initio
polarizability
hyperpolarizability
topic ab initio
polarizability
hyperpolarizability
description The role played by electron correlation and vibrational correction on the polarizability of the LiH molecule is demonstrated. We present results for the dipole moment, polarizability and first hyperpolarizability of the LiH molecule obtained through many-body perturbation-theory, coupled-cluster and quadratic configuration interaction methods. Our best result for the dipole polarizability, obtained using the QCISD(T) scheme, indicates that the vibrational contribution is appreciable, amounting to ca. 10% of the total polarizability. Regarding the first hyperpolarizability, the vibrational contribution is even more important and has opposite sign in comparison with the electronic contribution.
publishDate 2006
dc.date.none.fl_str_mv 2006-12-01
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=S0100-40422006000600023
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000600023
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0100-40422006000600023
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.29 n.6 2006
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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