A simple geometrical path towards hybrid orbitals

Detalhes bibliográficos
Autor(a) principal: Nacbar, Denis Rafael
Data de Publicação: 2014
Outros Autores: Ribeiro, Allan Victor [UNESP], Bruno-Alfonso, Alexys [UNESP]
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392014000600015&lng=en&nrm=iso&tlng=en
http://hdl.handle.net/11449/130185
Resumo: It is shown that the standard sp(n) hybrid orbitals are orthogonal orbitals that minimize the total quadratic spread. This is done in a concise way that may improve the understanding of hybrid orbitals. The fact that maximally localized Wannier functions of crystalline materials may resemble hybrid orbitals is discussed.
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spelling A simple geometrical path towards hybrid orbitalsHybrid orbitalsLocalizationWannier functionsIt is shown that the standard sp(n) hybrid orbitals are orthogonal orbitals that minimize the total quadratic spread. This is done in a concise way that may improve the understanding of hybrid orbitals. The fact that maximally localized Wannier functions of crystalline materials may resemble hybrid orbitals is discussed.Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Inst Fed Educ Ciencia &Tecnol Sao Paulo IFSP, BR-12929600 Braganca Paulista, SP, BrazilUniv Estadual Paulista, Programa Posgrad Ciencia &Tecnol Mat POSMAT, BR-17033360 Bauru, SP, BrazilInst Fed Educ Ciencia &Tecnol Sao Paulo IFSP, BR-16201407 Birigui, SP, BrazilUniv Estadual Paulista, Fac Ciencias, Dept Matemat, BR-17033360 Bauru, SP, BrazilUniv Estadual Paulista, Programa Posgrad Ciencia &Tecnol Mat POSMAT, BR-17033360 Bauru, SP, BrazilUniv Estadual Paulista, Fac Ciencias, Dept Matemat, BR-17033360 Bauru, SP, BrazilUniv Fed Sao Carlos, Dept Engenharia MaterialsInst Fed Educ Ciencia &Tecnol Sao Paulo IFSPUniversidade Estadual Paulista (Unesp)Nacbar, Denis RafaelRibeiro, Allan Victor [UNESP]Bruno-Alfonso, Alexys [UNESP]2015-11-03T15:30:01Z2015-11-03T15:30:01Z2014-11-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article1474-1476application/pdfhttp://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392014000600015&lng=en&nrm=iso&tlng=enMaterials Research-ibero-american Journal Of Materials. Sao Carlos: Univ Fed Sao Carlos, Dept Engenharia Materials, v. 17, n. 6, p. 1474-1476, 2014.1516-1439http://hdl.handle.net/11449/13018510.1590/1516-1439.291014S1516-14392014000600015WOS:000349766900014S1516-14392014000600015.pdfWeb of Sciencereponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengMaterials Research-ibero-american Journal Of Materials1.1030,398info:eu-repo/semantics/openAccess2024-04-29T14:59:43Zoai:repositorio.unesp.br:11449/130185Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T21:10:08.422572Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv A simple geometrical path towards hybrid orbitals
title A simple geometrical path towards hybrid orbitals
spellingShingle A simple geometrical path towards hybrid orbitals
Nacbar, Denis Rafael
Hybrid orbitals
Localization
Wannier functions
title_short A simple geometrical path towards hybrid orbitals
title_full A simple geometrical path towards hybrid orbitals
title_fullStr A simple geometrical path towards hybrid orbitals
title_full_unstemmed A simple geometrical path towards hybrid orbitals
title_sort A simple geometrical path towards hybrid orbitals
author Nacbar, Denis Rafael
author_facet Nacbar, Denis Rafael
Ribeiro, Allan Victor [UNESP]
Bruno-Alfonso, Alexys [UNESP]
author_role author
author2 Ribeiro, Allan Victor [UNESP]
Bruno-Alfonso, Alexys [UNESP]
author2_role author
author
dc.contributor.none.fl_str_mv Inst Fed Educ Ciencia &Tecnol Sao Paulo IFSP
Universidade Estadual Paulista (Unesp)
dc.contributor.author.fl_str_mv Nacbar, Denis Rafael
Ribeiro, Allan Victor [UNESP]
Bruno-Alfonso, Alexys [UNESP]
dc.subject.por.fl_str_mv Hybrid orbitals
Localization
Wannier functions
topic Hybrid orbitals
Localization
Wannier functions
description It is shown that the standard sp(n) hybrid orbitals are orthogonal orbitals that minimize the total quadratic spread. This is done in a concise way that may improve the understanding of hybrid orbitals. The fact that maximally localized Wannier functions of crystalline materials may resemble hybrid orbitals is discussed.
publishDate 2014
dc.date.none.fl_str_mv 2014-11-01
2015-11-03T15:30:01Z
2015-11-03T15:30:01Z
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.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392014000600015&lng=en&nrm=iso&tlng=en
Materials Research-ibero-american Journal Of Materials. Sao Carlos: Univ Fed Sao Carlos, Dept Engenharia Materials, v. 17, n. 6, p. 1474-1476, 2014.
1516-1439
http://hdl.handle.net/11449/130185
10.1590/1516-1439.291014
S1516-14392014000600015
WOS:000349766900014
S1516-14392014000600015.pdf
url http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392014000600015&lng=en&nrm=iso&tlng=en
http://hdl.handle.net/11449/130185
identifier_str_mv Materials Research-ibero-american Journal Of Materials. Sao Carlos: Univ Fed Sao Carlos, Dept Engenharia Materials, v. 17, n. 6, p. 1474-1476, 2014.
1516-1439
10.1590/1516-1439.291014
S1516-14392014000600015
WOS:000349766900014
S1516-14392014000600015.pdf
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Materials Research-ibero-american Journal Of Materials
1.103
0,398
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 1474-1476
application/pdf
dc.publisher.none.fl_str_mv Univ Fed Sao Carlos, Dept Engenharia Materials
publisher.none.fl_str_mv Univ Fed Sao Carlos, Dept Engenharia Materials
dc.source.none.fl_str_mv Web of Science
reponame:Repositório Institucional da UNESP
instname:Universidade Estadual Paulista (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Repositório Institucional da UNESP
collection Repositório Institucional da UNESP
repository.name.fl_str_mv Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)
repository.mail.fl_str_mv
_version_ 1808129292827099136

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