Estudo Rovibracional de complexos Benzeno-gases nobres

Detalhes bibliográficos
Ano de defesa: 2020
Autor(a) principal: Souza, Rávilla Horrana Ferreira de lattes
Orientador(a): Ribeiro, Luciano lattes
Banca de defesa: Georg, Hebert de Castro, Sousa, Leonardo Evansto de, Oliveira, Heibbe Cristhian Benedito de
Tipo de documento: Dissertação
Tipo de acesso: Acesso aberto
Idioma: por
Instituição de defesa: Universidade Estadual de Goiás
Programa de Pós-Graduação: Programa de Pós-Graduação Stricto sensu em Ciências Moleculares
Departamento: UEG ::Coordenação de Mestrado Ciências Moleculares
País: Brasil
Palavras-chave em Português:
Curva de energia potencial
Benzeno
Gases nobres
SAPT
Constantes espectroscópicas
Palavras-chave em Inglês:
Potential energy curve
Benzene
Noble gases
SAPT
Spectroscopic constants
Área do conhecimento CNPq:
CIENCIAS EXATAS E DA TERRA::QUIMICA
QUIMICA::FISICO-QUIMICA
Link de acesso: http://www.bdtd.ueg.br/handle/tede/915
Resumo: In the present work, a theoretical study was developed through calculations of adapted symmetry perturbation theory. we studied the electronic and vibrational properties of Benzene- Gn complexes (Gn=He, Ne, Ar, Kr). Energy calculations were performed, performing a sweep of bases and perturbation orders starting from three initial structures (out-of-plane, side-in-plane and vertex-in-plane), and varying the angles at which the noble gas is translated. Potential energy curves were constructed through the adapted symmetry perturbation theory and the values obtained were compared to the literature, selecting the best energy level and their respective bases for each case. Afterwards, the curves were adjusted using the Rydberg analytical function and the spectroscopic constants were obtained through two methodologies, Dunham and Discrete Variable Representation. From the calculated constants, the thermodynamic properties of the complexes were calculated.
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spelling Ribeiro, Lucianohttps://orcid.org/0000-0001-6988-9766http://lattes.cnpq.br/8085209779362242Georg, Hebert de CastroSousa, Leonardo Evansto deOliveira, Heibbe Cristhian Benedito dehttp://lattes.cnpq.br/7433169968063083Souza, Rávilla Horrana Ferreira de2022-02-01T19:08:28Z2020-02-09SOUZA, R. H. F. Estudo Rovibracional de complexos Benzeno-gases nobres. 2020. 53 f. Dissertação (Dissertação em Ciências Moleculares) - Câmpus Central - Sede: Anápolis - CET, Universidade Estadual de Goiás, Anápolis-GO.http://www.bdtd.ueg.br/handle/tede/915In the present work, a theoretical study was developed through calculations of adapted symmetry perturbation theory. we studied the electronic and vibrational properties of Benzene- Gn complexes (Gn=He, Ne, Ar, Kr). Energy calculations were performed, performing a sweep of bases and perturbation orders starting from three initial structures (out-of-plane, side-in-plane and vertex-in-plane), and varying the angles at which the noble gas is translated. Potential energy curves were constructed through the adapted symmetry perturbation theory and the values obtained were compared to the literature, selecting the best energy level and their respective bases for each case. Afterwards, the curves were adjusted using the Rydberg analytical function and the spectroscopic constants were obtained through two methodologies, Dunham and Discrete Variable Representation. From the calculated constants, the thermodynamic properties of the complexes were calculated.No presente trabalho, desenvolveu-se um estudo teórico no qual através de cálculos de teoria de perturbação de simetria adaptada, estudamos as propriedades eletrônicas e rovibracionais de complexos Benzeno-Gn (Gn=He, Ne, Ar, Kr). Foram realizados os cálculos de energias, realizando uma varredura de bases e ordens de perturbação, partindo de três estruturas iniciais (out-of-plane, side-in-plane e vertex-in-plane), e variando os ângulos no qual o gás nobre é transladado. Foram construídas curvas de energia potencial através da teoria de perturbação de simetria adaptada, no qual os valores obtidos foram comparados a literatura, e selecionado o melhor nível de energia e suas respectivas bases para cada caso. Posteriormente foram realizados os ajustes das curvas com a função analítica de Rydberg, e obtidas as constantes espectroscópicas através de duas metodologias, Dunham e Representação da Variável Discreta. A partir das constantes calculadas foi realizado o cálculo das propriedades termodinâmicas dos complexos.Submitted by Sandra Barbosa (sandrabarbosa632@gmail.com) on 2022-02-01T19:07:16Z No. of bitstreams: 2 DISSERTACAO_RAVILLA_HORRANA_FERREIRA_DE_SOUZA.pdf: 2707530 bytes, checksum: 9836fbf371397ead0e869237834ab0e8 (MD5) license.txt: 2109 bytes, checksum: b76a28645f58b21aeda00ac459312a65 (MD5)Approved for entry into archive by Sandra Barbosa (sandra.barbosa@ueg.br) on 2022-02-01T19:08:28Z (GMT) No. of bitstreams: 2 DISSERTACAO_RAVILLA_HORRANA_FERREIRA_DE_SOUZA.pdf: 2707530 bytes, checksum: 9836fbf371397ead0e869237834ab0e8 (MD5) license.txt: 2109 bytes, checksum: b76a28645f58b21aeda00ac459312a65 (MD5)Made available in DSpace on 2022-02-01T19:08:28Z (GMT). No. of bitstreams: 2 DISSERTACAO_RAVILLA_HORRANA_FERREIRA_DE_SOUZA.pdf: 2707530 bytes, checksum: 9836fbf371397ead0e869237834ab0e8 (MD5) license.txt: 2109 bytes, checksum: b76a28645f58b21aeda00ac459312a65 (MD5) Previous issue date: 2020-02-09application/pdfporUniversidade Estadual de GoiásPrograma de Pós-Graduação Stricto sensu em Ciências MolecularesUEGBrasilUEG ::Coordenação de Mestrado Ciências MolecularesCurva de energia potencialBenzenoGases nobresSAPTConstantes espectroscópicasPotential energy curveBenzeneNoble gasesSAPTSpectroscopic constantsCIENCIAS EXATAS E DA TERRA::QUIMICAQUIMICA::FISICO-QUIMICAEstudo Rovibracional de complexos Benzeno-gases nobresRovibrational study of noble gas-Benzene complexesinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesis-8570043875938568561500500600600-80264457475642234381571700325303117195-6794069463227071484info:eu-repo/semantics/openAccessreponame:Biblioteca Digital Brasileira de Teses e Dissertações da UEGinstname:Universidade Estadual de Goiás (UEG)instacron:UEGORIGINALDISSERTACAO_RAVILLA_HORRANA_FERREIRA_DE_SOUZA.pdfDISSERTACAO_RAVILLA_HORRANA_FERREIRA_DE_SOUZA.pdfapplication/pdf2707530http://10.20.60.80:8080/tede/bitstream/tede/915/2/DISSERTACAO_RAVILLA_HORRANA_FERREIRA_DE_SOUZA.pdf9836fbf371397ead0e869237834ab0e8MD52LICENSElicense.txtlicense.txttext/plain; charset=utf-82109http://10.20.60.80:8080/tede/bitstream/tede/915/1/license.txtb76a28645f58b21aeda00ac459312a65MD51tede/9152022-02-01 16:08:28.957oai:tede2: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 Digital de Teses e Dissertaçõeshttps://www.bdtd.ueg.br/PUBhttps://www.bdtd.ueg.br/oai/requestbibliotecaunucet@ueg.br||opendoar:2022-02-01T19:08:28Biblioteca Digital Brasileira de Teses e Dissertações da UEG - Universidade Estadual de Goiás (UEG)false
dc.title.por.fl_str_mv Estudo Rovibracional de complexos Benzeno-gases nobres
dc.title.alternative.eng.fl_str_mv Rovibrational study of noble gas-Benzene complexes
title Estudo Rovibracional de complexos Benzeno-gases nobres
spellingShingle Estudo Rovibracional de complexos Benzeno-gases nobres
Souza, Rávilla Horrana Ferreira de
Curva de energia potencial
Benzeno
Gases nobres
SAPT
Constantes espectroscópicas
Potential energy curve
Benzene
Noble gases
SAPT
Spectroscopic constants
CIENCIAS EXATAS E DA TERRA::QUIMICA
QUIMICA::FISICO-QUIMICA
title_short Estudo Rovibracional de complexos Benzeno-gases nobres
title_full Estudo Rovibracional de complexos Benzeno-gases nobres
title_fullStr Estudo Rovibracional de complexos Benzeno-gases nobres
title_full_unstemmed Estudo Rovibracional de complexos Benzeno-gases nobres
title_sort Estudo Rovibracional de complexos Benzeno-gases nobres
author Souza, Rávilla Horrana Ferreira de
author_facet Souza, Rávilla Horrana Ferreira de
author_role author
dc.contributor.advisor1.fl_str_mv Ribeiro, Luciano
dc.contributor.advisor1ID.fl_str_mv https://orcid.org/0000-0001-6988-9766
dc.contributor.advisor1Lattes.fl_str_mv http://lattes.cnpq.br/8085209779362242
dc.contributor.referee1.fl_str_mv Georg, Hebert de Castro
dc.contributor.referee2.fl_str_mv Sousa, Leonardo Evansto de
dc.contributor.referee3.fl_str_mv Oliveira, Heibbe Cristhian Benedito de
dc.contributor.authorLattes.fl_str_mv http://lattes.cnpq.br/7433169968063083
dc.contributor.author.fl_str_mv Souza, Rávilla Horrana Ferreira de
contributor_str_mv Ribeiro, Luciano
Georg, Hebert de Castro
Sousa, Leonardo Evansto de
Oliveira, Heibbe Cristhian Benedito de
dc.subject.por.fl_str_mv Curva de energia potencial
Benzeno
Gases nobres
SAPT
Constantes espectroscópicas
topic Curva de energia potencial
Benzeno
Gases nobres
SAPT
Constantes espectroscópicas
Potential energy curve
Benzene
Noble gases
SAPT
Spectroscopic constants
CIENCIAS EXATAS E DA TERRA::QUIMICA
QUIMICA::FISICO-QUIMICA
dc.subject.eng.fl_str_mv Potential energy curve
Benzene
Noble gases
SAPT
Spectroscopic constants
dc.subject.cnpq.fl_str_mv CIENCIAS EXATAS E DA TERRA::QUIMICA
QUIMICA::FISICO-QUIMICA
description In the present work, a theoretical study was developed through calculations of adapted symmetry perturbation theory. we studied the electronic and vibrational properties of Benzene- Gn complexes (Gn=He, Ne, Ar, Kr). Energy calculations were performed, performing a sweep of bases and perturbation orders starting from three initial structures (out-of-plane, side-in-plane and vertex-in-plane), and varying the angles at which the noble gas is translated. Potential energy curves were constructed through the adapted symmetry perturbation theory and the values obtained were compared to the literature, selecting the best energy level and their respective bases for each case. Afterwards, the curves were adjusted using the Rydberg analytical function and the spectroscopic constants were obtained through two methodologies, Dunham and Discrete Variable Representation. From the calculated constants, the thermodynamic properties of the complexes were calculated.
publishDate 2020
dc.date.issued.fl_str_mv 2020-02-09
dc.date.accessioned.fl_str_mv 2022-02-01T19:08:28Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/masterThesis
format masterThesis
status_str publishedVersion
dc.identifier.citation.fl_str_mv SOUZA, R. H. F. Estudo Rovibracional de complexos Benzeno-gases nobres. 2020. 53 f. Dissertação (Dissertação em Ciências Moleculares) - Câmpus Central - Sede: Anápolis - CET, Universidade Estadual de Goiás, Anápolis-GO.
dc.identifier.uri.fl_str_mv http://www.bdtd.ueg.br/handle/tede/915
identifier_str_mv SOUZA, R. H. F. Estudo Rovibracional de complexos Benzeno-gases nobres. 2020. 53 f. Dissertação (Dissertação em Ciências Moleculares) - Câmpus Central - Sede: Anápolis - CET, Universidade Estadual de Goiás, Anápolis-GO.
url http://www.bdtd.ueg.br/handle/tede/915
dc.language.iso.fl_str_mv por
language por
dc.relation.program.fl_str_mv -8570043875938568561
dc.relation.confidence.fl_str_mv 500
500
600
600
dc.relation.department.fl_str_mv -8026445747564223438
dc.relation.cnpq.fl_str_mv 1571700325303117195
-6794069463227071484
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Universidade Estadual de Goiás
dc.publisher.program.fl_str_mv Programa de Pós-Graduação Stricto sensu em Ciências Moleculares
dc.publisher.initials.fl_str_mv UEG
dc.publisher.country.fl_str_mv Brasil
dc.publisher.department.fl_str_mv UEG ::Coordenação de Mestrado Ciências Moleculares
publisher.none.fl_str_mv Universidade Estadual de Goiás
dc.source.none.fl_str_mv reponame:Biblioteca Digital Brasileira de Teses e Dissertações da UEG
instname:Universidade Estadual de Goiás (UEG)
instacron:UEG
instname_str Universidade Estadual de Goiás (UEG)
instacron_str UEG
institution UEG
reponame_str Biblioteca Digital Brasileira de Teses e Dissertações da UEG
collection Biblioteca Digital Brasileira de Teses e Dissertações da UEG
bitstream.url.fl_str_mv http://10.20.60.80:8080/tede/bitstream/tede/915/2/DISSERTACAO_RAVILLA_HORRANA_FERREIRA_DE_SOUZA.pdf
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