An ab initio study of electric properties of linear (HCN)N and (HNC)N aggregates in gas phase

Detalhes bibliográficos
Autor(a) principal: Brandão, I.
Data de Publicação: 2013
Outros Autores: Rivelino, Roberto, Fonseca, T. L., Castro, M. A.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://repositorio.ufba.br/ri/handle/ri/15791
Resumo: Texto completo: acesso restrito. p. 9–13
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spelling Brandão, I.Rivelino, RobertoFonseca, T. L.Castro, M. A.Brandão, I.Rivelino, RobertoFonseca, T. L.Castro, M. A.2014-09-03T17:27:05Z20130009-2614http://repositorio.ufba.br/ri/handle/ri/15791v. 580Texto completo: acesso restrito. p. 9–13We have accurately estimated the dipole moment (μμ), the static linear polarizability View the MathML sourceα¯ and first hyperpolarizability (βtotβtot and βHRSβHRS) per unit of long linear chains of HCN and HNC molecules, using the MP2/6-311++G(2d,2p) approach. It is found for both isomers that the intermolecular interactions have a substantial impact on the first hyperpolarizability, in comparison with the corresponding monomer results. For the infinite HCN [HNC] chains, the extrapolated values for μμ, View the MathML sourceα¯, βtotβtot and βHRSβHRS per unit are estimated in 1.655 [2.145], 16.96 [19.42], 76.6 [134.9] and 32.4 [54.6] a.u., respectively.Submitted by Suelen Reis (suziy.ellen@gmail.com) on 2014-05-13T12:44:52Z No. of bitstreams: 1 1-s2.0-S0009261413008208-main.pdf: 788580 bytes, checksum: 00f80f16bc6a2c30dccf0b5282107bcc (MD5)Approved for entry into archive by Alda Lima da Silva (sivalda@ufba.br) on 2014-09-03T17:27:05Z (GMT) No. of bitstreams: 1 1-s2.0-S0009261413008208-main.pdf: 788580 bytes, checksum: 00f80f16bc6a2c30dccf0b5282107bcc (MD5)Made available in DSpace on 2014-09-03T17:27:05Z (GMT). No. of bitstreams: 1 1-s2.0-S0009261413008208-main.pdf: 788580 bytes, checksum: 00f80f16bc6a2c30dccf0b5282107bcc (MD5) Previous issue date: 2013http://dx.doi.org/10.1016/j.cplett.2013.06.043reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAAn ab initio study of electric properties of linear (HCN)N and (HNC)N aggregates in gas phaseChemical Physics Lettersinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01info:eu-repo/semantics/openAccessengORIGINAL1-s2.0-S0009261413008208-main.pdf1-s2.0-S0009261413008208-main.pdfapplication/pdf788580https://repositorio.ufba.br/bitstream/ri/15791/1/1-s2.0-S0009261413008208-main.pdf00f80f16bc6a2c30dccf0b5282107bccMD51LICENSElicense.txtlicense.txttext/plain1345https://repositorio.ufba.br/bitstream/ri/15791/2/license.txt0d4b811ef71182510d2015daa7c8a900MD52TEXT1-s2.0-S0009261413008208-main.pdf.txt1-s2.0-S0009261413008208-main.pdf.txtExtracted texttext/plain23930https://repositorio.ufba.br/bitstream/ri/15791/3/1-s2.0-S0009261413008208-main.pdf.txt5a5fd69f72a7f01b2985b1e0222b9446MD53ri/157912022-08-08 13:17:39.687oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-08-08T16:17:39Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv An ab initio study of electric properties of linear (HCN)N and (HNC)N aggregates in gas phase
dc.title.alternative.pt_BR.fl_str_mv Chemical Physics Letters
title An ab initio study of electric properties of linear (HCN)N and (HNC)N aggregates in gas phase
spellingShingle An ab initio study of electric properties of linear (HCN)N and (HNC)N aggregates in gas phase
Brandão, I.
title_short An ab initio study of electric properties of linear (HCN)N and (HNC)N aggregates in gas phase
title_full An ab initio study of electric properties of linear (HCN)N and (HNC)N aggregates in gas phase
title_fullStr An ab initio study of electric properties of linear (HCN)N and (HNC)N aggregates in gas phase
title_full_unstemmed An ab initio study of electric properties of linear (HCN)N and (HNC)N aggregates in gas phase
title_sort An ab initio study of electric properties of linear (HCN)N and (HNC)N aggregates in gas phase
author Brandão, I.
author_facet Brandão, I.
Rivelino, Roberto
Fonseca, T. L.
Castro, M. A.
author_role author
author2 Rivelino, Roberto
Fonseca, T. L.
Castro, M. A.
author2_role author
author
author
dc.contributor.author.fl_str_mv Brandão, I.
Rivelino, Roberto
Fonseca, T. L.
Castro, M. A.
Brandão, I.
Rivelino, Roberto
Fonseca, T. L.
Castro, M. A.
description Texto completo: acesso restrito. p. 9–13
publishDate 2013
dc.date.issued.fl_str_mv 2013
dc.date.accessioned.fl_str_mv 2014-09-03T17:27:05Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://repositorio.ufba.br/ri/handle/ri/15791
dc.identifier.issn.none.fl_str_mv 0009-2614
dc.identifier.number.pt_BR.fl_str_mv v. 580
identifier_str_mv 0009-2614
v. 580
url http://repositorio.ufba.br/ri/handle/ri/15791
dc.language.iso.fl_str_mv eng
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dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
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dc.source.pt_BR.fl_str_mv http://dx.doi.org/10.1016/j.cplett.2013.06.043
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reponame_str Repositório Institucional da UFBA
collection Repositório Institucional da UFBA
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