Propriedades elétricas de cadeias de poliacetileno fluoretadas
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| Autor principal: | |
|---|---|
| Data de Publicação: | 2015 |
| Formato: | Dissertação |
| Idioma: | por |
| Fonte: | Repositório Institucional da UFG |
| Texto Completo: | http://repositorio.bc.ufg.br/tede/handle/tede/4668 |
Resumo: | Using Hartree-Fock (HF) and the second-order Møller-Plesset perturbation theory (MP2) methods with the 6-31G(d) basis set, we have investigated the chain length dependence of the dipole moment, linear polarizability, first and second hyperpolarizabilities of fluorinated polyacetylene chains (PFHA). Such properties were calculated using converged geometries obtained at the HF/6-31G(d) e MP2/6-31G(d) levels theory. The converged geometric parameters were obtained from equilibrium geometry of the oligomer with 40 carbon atoms. Our results show that the dipole moment and the first hyperpolarizability grow initially and exhibit a saturation pattern with the size of chain. In opposition, the linear polarizability and second hyperpolarizability present an increase with increasing chain length. It is found that the effects of electron correlation have an important role on the equilibrium geometry and on the electric properties. For the first hyperpolarizability, in particular, the asymptotic value including the electron correlation effects is 17 times larger than the uncorrelated one. These calculations were performed using the GAUSSIAN03, GAUSSIAN09 and Finito.f programs. |
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| author | Abreu, Leonardo Martins de |
| author_browse | Abreu, Leonardo Martins de |
| author_facet | Abreu, Leonardo Martins de |
| author_role | author |
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| collection | Repositório Institucional da UFG |
| contributor_str_mv | Fonseca, Tertius Lima da Fonseca, Tertius Lima Gargano, Ricardo Braghin, Fábio Luis |
| dc.contributor.advisor1.fl_str_mv | Fonseca, Tertius Lima da |
| dc.contributor.advisor1Lattes.fl_str_mv | http://lattes.cnpq.br/8193800922148980 |
| dc.contributor.author.fl_str_mv | Abreu, Leonardo Martins de |
| dc.contributor.authorLattes.fl_str_mv | http://lattes.cnpq.br/2299413592736077 |
| dc.contributor.referee1.fl_str_mv | Fonseca, Tertius Lima |
| dc.contributor.referee2.fl_str_mv | Gargano, Ricardo |
| dc.contributor.referee3.fl_str_mv | Braghin, Fábio Luis |
| dc.date.accessioned.fl_str_mv | 2015-10-20T12:32:59Z |
| dc.date.issued.fl_str_mv | 2015-08-02 |
| dc.format.none.fl_str_mv | application/pdf |
| dc.identifier.citation.fl_str_mv | ABREU, L. M. Propriedades elétricas de cadeias de poliacetileno fluoretadas. 2011. 61 f. Dissertação (Mestrado em Fisica) - Universidade Federal de Goiás, Goiânia, 2011. |
| dc.identifier.uri.fl_str_mv | http://repositorio.bc.ufg.br/tede/handle/tede/4668 |
| dc.language.iso.fl_str_mv | por |
| dc.publisher.country.fl_str_mv | Brasil |
| dc.publisher.department.fl_str_mv | Instituto de Física - IF (RG) |
| dc.publisher.initials.fl_str_mv | UFG |
| dc.publisher.none.fl_str_mv | Universidade Federal de Goiás |
| dc.publisher.program.fl_str_mv | Programa de Pós-graduação em Fisica (IF) |
| dc.relation.cnpq.fl_str_mv | -8327146296503745929 |
| dc.relation.confidence.fl_str_mv | 600 600 600 |
| dc.relation.department.fl_str_mv | -4029658853652049306 |
| dc.relation.program.fl_str_mv | 3162138865744262028 |
| dc.rights.driver.fl_str_mv | http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess |
| dc.source.none.fl_str_mv | reponame:Repositório Institucional da UFG instname:Universidade Federal de Goiás (UFG) instacron:UFG |
| dc.subject.cnpq.fl_str_mv | CIENCIAS EXATAS E DA TERRA::FISICA |
| dc.subject.eng.fl_str_mv | Electrical properties hyperpolarizability |
| dc.subject.por.fl_str_mv | Propriedades eletricas Hiperpolarizabilidades |
| dc.title.alternative.eng.fl_str_mv | Electrical properties of fluorinated polyacetylene |
| dc.title.por.fl_str_mv | Propriedades elétricas de cadeias de poliacetileno fluoretadas |
| dc.type.driver.fl_str_mv | info:eu-repo/semantics/masterThesis |
| dc.type.status.fl_str_mv | info:eu-repo/semantics/publishedVersion |
| description | Using Hartree-Fock (HF) and the second-order Møller-Plesset perturbation theory (MP2) methods with the 6-31G(d) basis set, we have investigated the chain length dependence of the dipole moment, linear polarizability, first and second hyperpolarizabilities of fluorinated polyacetylene chains (PFHA). Such properties were calculated using converged geometries obtained at the HF/6-31G(d) e MP2/6-31G(d) levels theory. The converged geometric parameters were obtained from equilibrium geometry of the oligomer with 40 carbon atoms. Our results show that the dipole moment and the first hyperpolarizability grow initially and exhibit a saturation pattern with the size of chain. In opposition, the linear polarizability and second hyperpolarizability present an increase with increasing chain length. It is found that the effects of electron correlation have an important role on the equilibrium geometry and on the electric properties. For the first hyperpolarizability, in particular, the asymptotic value including the electron correlation effects is 17 times larger than the uncorrelated one. These calculations were performed using the GAUSSIAN03, GAUSSIAN09 and Finito.f programs. |
| eu_rights_str_mv | openAccess |
| format | masterThesis |
| id | UFG-2_6936fa478199ee3053c3ea57ecc9bdfd |
| identifier_str_mv | ABREU, L. M. Propriedades elétricas de cadeias de poliacetileno fluoretadas. 2011. 61 f. Dissertação (Mestrado em Fisica) - Universidade Federal de Goiás, Goiânia, 2011. |
| instacron_str | UFG |
| institution | UFG |
| instname_str | Universidade Federal de Goiás (UFG) |
| language | por |
| network_acronym_str | UFG-2 |
| network_name_str | Repositório Institucional da UFG |
| oai_identifier_str | oai:repositorio.bc.ufg.br:tede/4668 |
| publishDate | 2015 |
| publishDateSort | 2015 |
| publisher.none.fl_str_mv | Universidade Federal de Goiás |
| reponame_str | Repositório Institucional da UFG |
| repository.mail.fl_str_mv | grt.bc@ufg.br |
| repository.name.fl_str_mv | Repositório Institucional da UFG - Universidade Federal de Goiás (UFG) |
| repository_id_str | oai:repositorio.bc.ufg.br:tede/1234 |
| rights_invalid_str_mv | http://creativecommons.org/licenses/by-nc-nd/4.0/ |
| spelling | Fonseca, Tertius Lima dahttp://lattes.cnpq.br/8193800922148980Fonseca, Tertius LimaGargano, RicardoBraghin, Fábio Luishttp://lattes.cnpq.br/2299413592736077Abreu, Leonardo Martins de2015-10-20T12:32:59Z2015-08-02ABREU, L. M. Propriedades elétricas de cadeias de poliacetileno fluoretadas. 2011. 61 f. Dissertação (Mestrado em Fisica) - Universidade Federal de Goiás, Goiânia, 2011.http://repositorio.bc.ufg.br/tede/handle/tede/4668Using Hartree-Fock (HF) and the second-order Møller-Plesset perturbation theory (MP2) methods with the 6-31G(d) basis set, we have investigated the chain length dependence of the dipole moment, linear polarizability, first and second hyperpolarizabilities of fluorinated polyacetylene chains (PFHA). Such properties were calculated using converged geometries obtained at the HF/6-31G(d) e MP2/6-31G(d) levels theory. The converged geometric parameters were obtained from equilibrium geometry of the oligomer with 40 carbon atoms. Our results show that the dipole moment and the first hyperpolarizability grow initially and exhibit a saturation pattern with the size of chain. In opposition, the linear polarizability and second hyperpolarizability present an increase with increasing chain length. It is found that the effects of electron correlation have an important role on the equilibrium geometry and on the electric properties. For the first hyperpolarizability, in particular, the asymptotic value including the electron correlation effects is 17 times larger than the uncorrelated one. These calculations were performed using the GAUSSIAN03, GAUSSIAN09 and Finito.f programs.Utilizando os métodos ab initio de Hartree-Fock (HF) e de Møller-Plesset em segunda ordem (MP2) com o conjunto de funções Base 6-31G(d), investigamos o comportamento do momento de dipolo, da polarizabilidade linear, da primeira e da segunda hiperpolarizabilidades para cadeias de poliacetileno fluoretadas. Tais propriedades foram calculadas usando geometrias convergidas nos níveis HF/6-31G(d) e MP2/6-31G(d), construídas a partir dos parâmetros geométricos convergidos da geometria de equilíbrio do oligômero com 40 átomos de carbono. Os resultados obtidos mostram que o momento de dipolo e a primeira hiperpolarizabilidade deste sistema crescem inicialmente e apresentam um regime de saturação com o crescimento da cadeia poliênica. Diferentemente, a polarizabilidade linear e a segunda hiperpolarizabilidade apresentam um comportamento crescente com o incremento de subunidades no sistema. É importante destacar que o efeito de correlação eletrônica tem um impacto importante sobre a geometria de equilíbrio e sobre as propriedades elétricas das cadeias de PFHA. Para a primeira hiperpolarizabilidade, em particular, o valor assintótico obtido incluindo o efeito de correlação eletrônica é, aproximadamente, 17 vezes o valor obtido sem estes efeitos. Todos os cálculos foram realizados utilizando os programas GAUSSIAN03, GAUSSIAN09 e Finito.f.application/pdfhttp://repositorio.bc.ufg.br/tede/retrieve/21045/Disserta%c3%a7%c3%a3o%20-%20Leonardo%20Martins%20de%20Abreu%20-%202011.pdf.jpgporUniversidade Federal de GoiásPrograma de Pós-graduação em Fisica (IF)UFGBrasilInstituto de Física - IF (RG)http://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessPropriedades eletricasHiperpolarizabilidadesElectrical propertieshyperpolarizabilityCIENCIAS EXATAS E DA TERRA::FISICAPropriedades elétricas de cadeias de poliacetileno fluoretadasElectrical properties of fluorinated polyacetyleneinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesis3162138865744262028600600600-4029658853652049306-8327146296503745929reponame:Repositório Institucional da UFGinstname:Universidade Federal de Goiás (UFG)instacron:UFGTEXTDissertação - Leonardo Martins de Abreu - 2011.pdf.txtDissertação - Leonardo Martins de Abreu - 2011.pdf.txtExtracted Texttext/plain89825http://repositorio.bc.ufg.br/tede/bitstreams/1b6b8c22-e686-4d6a-97ee-54d6b3388cd8/download9f1cda169f0bdc6f209e2bf9bfb624bbMD56THUMBNAILDissertação - Leonardo Martins de Abreu - 2011.pdf.jpgDissertação - Leonardo Martins de Abreu - 2011.pdf.jpgGenerated Thumbnailimage/jpeg2104http://repositorio.bc.ufg.br/tede/bitstreams/8604e4f9-f717-43a1-a528-49f56dac3f1d/downloadc4715912a635b5fbde63d2a9b070733fMD57LICENSElicense.txtlicense.txttext/plain; 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| spellingShingle | Propriedades elétricas de cadeias de poliacetileno fluoretadas Abreu, Leonardo Martins de Propriedades eletricas Hiperpolarizabilidades Electrical properties hyperpolarizability CIENCIAS EXATAS E DA TERRA::FISICA |
| status_str | publishedVersion |
| title | Propriedades elétricas de cadeias de poliacetileno fluoretadas |
| title_full | Propriedades elétricas de cadeias de poliacetileno fluoretadas |
| title_fullStr | Propriedades elétricas de cadeias de poliacetileno fluoretadas |
| title_full_unstemmed | Propriedades elétricas de cadeias de poliacetileno fluoretadas |
| title_short | Propriedades elétricas de cadeias de poliacetileno fluoretadas |
| title_sort | Propriedades elétricas de cadeias de poliacetileno fluoretadas |
| topic | Propriedades eletricas Hiperpolarizabilidades Electrical properties hyperpolarizability CIENCIAS EXATAS E DA TERRA::FISICA |
| url | http://repositorio.bc.ufg.br/tede/handle/tede/4668 |