Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation
Autor(a) principal: | |
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Data de Publicação: | 2005 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFBA |
Texto Completo: | http://www.repositorio.ufba.br/ri/handle/ri/6504 |
Resumo: | Trabalho completo: acesso restrito, p. 13–17 |
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Rivelino, RobertoCabral, B. J. CostaCoutinho, KalineCanuto, SylvioRivelino, RobertoCabral, B. J. CostaCoutinho, KalineCanuto, Sylvio2012-07-30T18:44:36Z2005-05-170009-2614http://www.repositorio.ufba.br/ri/handle/ri/6504v. 407, n.1–3Trabalho completo: acesso restrito, p. 13–17The electronic polarization of liquid acetonitrile is investigated using the sequential Monte Carlo/quantum mechanics methodology. Second-order Møller–Plesset and density-functional theory calculations of the dipole moment are performed on statistically uncorrelated structures of liquid acetonitrile generated by the MC simulation. Our best result, obtained at the MP2/aug-cc-pVTZ level, gives an average dipole moment of 4.65 ± 0.19 D, in agreement with an experimental prediction of 4.5 ± 0.1 D. This result corresponds to an increase of 0.71 ± 0.19 D in going from the gas to the liquid state.Submitted by Bruna Lessa (lessbruna@gmail.com) on 2012-07-30T18:44:36Z No. of bitstreams: 1 (138).pdf: 115347 bytes, checksum: 5c92a182aba41cb56fe39963184567a1 (MD5)Made available in DSpace on 2012-07-30T18:44:36Z (GMT). No. of bitstreams: 1 (138).pdf: 115347 bytes, checksum: 5c92a182aba41cb56fe39963184567a1 (MD5) Previous issue date: 2005-05-17Elsevierhttp://dx.doi.org/10.1016/j.cplett.2005.03.049reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAElectronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigationChemical Physics Lettersinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01enginfo:eu-repo/semantics/openAccessLICENSElicense.txtlicense.txttext/plain1762https://repositorio.ufba.br/bitstream/ri/6504/2/license.txt1b89a9a0548218172d7c829f87a0eab9MD52ORIGINAL(138).pdf(138).pdfapplication/pdf115347https://repositorio.ufba.br/bitstream/ri/6504/1/%28138%29.pdf5c92a182aba41cb56fe39963184567a1MD51TEXT(138).pdf.txt(138).pdf.txtExtracted texttext/plain13410https://repositorio.ufba.br/bitstream/ri/6504/3/%28138%29.pdf.txt98d8b61722eff306e14bcdde1f2c9cc8MD53ri/65042022-07-05 14:03:48.289oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:03:48Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false |
dc.title.pt_BR.fl_str_mv |
Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation |
dc.title.alternative.pt_BR.fl_str_mv |
Chemical Physics Letters |
title |
Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation |
spellingShingle |
Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation Rivelino, Roberto |
title_short |
Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation |
title_full |
Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation |
title_fullStr |
Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation |
title_full_unstemmed |
Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation |
title_sort |
Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation |
author |
Rivelino, Roberto |
author_facet |
Rivelino, Roberto Cabral, B. J. Costa Coutinho, Kaline Canuto, Sylvio |
author_role |
author |
author2 |
Cabral, B. J. Costa Coutinho, Kaline Canuto, Sylvio |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Rivelino, Roberto Cabral, B. J. Costa Coutinho, Kaline Canuto, Sylvio Rivelino, Roberto Cabral, B. J. Costa Coutinho, Kaline Canuto, Sylvio |
description |
Trabalho completo: acesso restrito, p. 13–17 |
publishDate |
2005 |
dc.date.issued.fl_str_mv |
2005-05-17 |
dc.date.accessioned.fl_str_mv |
2012-07-30T18:44:36Z |
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://www.repositorio.ufba.br/ri/handle/ri/6504 |
dc.identifier.issn.none.fl_str_mv |
0009-2614 |
dc.identifier.number.pt_BR.fl_str_mv |
v. 407, n.1–3 |
identifier_str_mv |
0009-2614 v. 407, n.1–3 |
url |
http://www.repositorio.ufba.br/ri/handle/ri/6504 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
Elsevier |
publisher.none.fl_str_mv |
Elsevier |
dc.source.pt_BR.fl_str_mv |
http://dx.doi.org/10.1016/j.cplett.2005.03.049 |
dc.source.none.fl_str_mv |
reponame:Repositório Institucional da UFBA instname:Universidade Federal da Bahia (UFBA) instacron:UFBA |
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Universidade Federal da Bahia (UFBA) |
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UFBA |
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UFBA |
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Repositório Institucional da UFBA |
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Repositório Institucional da UFBA |
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