Ground-state energy for confined H2: a variational approach

Detalhes bibliográficos
Autor(a) principal: Batael, Hugo de Oliveira [UNESP]
Data de Publicação: 2018
Outros Autores: Drigo Filho, Elso [UNESP]
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1007/s00214-018-2243-y
http://hdl.handle.net/11449/179771
Resumo: Ground-state energies for confined H2 molecule are computed using the variational method. The approach proposed here uses a molecular wave function of the valence bond type, written as the sum of the covalent term and the ionic term. The molecule is confined in an impenetrable prolate spheroidal box. The atomic orbitals are built from a previous suggestion inspired by the factorization of the Schrödinger equation. The aim of this work is to propose a new wave function to be used for the confined hydrogen molecule. The polarizability and quadrupole moment are also calculated. The results obtained are in agreement with other results present in the literature, and they lead to a discussion about the relevance of the ionic term in the wave function.
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spelling Ground-state energy for confined H2: a variational approachGround-state energyHydrogen moleculeMolecular confinementPolarizabilityQuadrupole momentVariational methodGround-state energies for confined H2 molecule are computed using the variational method. The approach proposed here uses a molecular wave function of the valence bond type, written as the sum of the covalent term and the ionic term. The molecule is confined in an impenetrable prolate spheroidal box. The atomic orbitals are built from a previous suggestion inspired by the factorization of the Schrödinger equation. The aim of this work is to propose a new wave function to be used for the confined hydrogen molecule. The polarizability and quadrupole moment are also calculated. The results obtained are in agreement with other results present in the literature, and they lead to a discussion about the relevance of the ionic term in the wave function.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Physics Department Institute of Biosciences Humanities and Exact Sciences São Paulo State University (UNESP)Physics Department Institute of Biosciences Humanities and Exact Sciences São Paulo State University (UNESP)FAPESP: 2017/01757-9Universidade Estadual Paulista (Unesp)Batael, Hugo de Oliveira [UNESP]Drigo Filho, Elso [UNESP]2018-12-11T17:36:42Z2018-12-11T17:36:42Z2018-05-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://dx.doi.org/10.1007/s00214-018-2243-yTheoretical Chemistry Accounts, v. 137, n. 5, 2018.1432-881Xhttp://hdl.handle.net/11449/17977110.1007/s00214-018-2243-y2-s2.0-850453274242-s2.0-85045327424.pdfScopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengTheoretical Chemistry Accountsinfo:eu-repo/semantics/openAccess2024-01-18T06:33:04Zoai:repositorio.unesp.br:11449/179771Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T23:22:33.261074Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Ground-state energy for confined H2: a variational approach
title Ground-state energy for confined H2: a variational approach
spellingShingle Ground-state energy for confined H2: a variational approach
Batael, Hugo de Oliveira [UNESP]
Ground-state energy
Hydrogen molecule
Molecular confinement
Polarizability
Quadrupole moment
Variational method
title_short Ground-state energy for confined H2: a variational approach
title_full Ground-state energy for confined H2: a variational approach
title_fullStr Ground-state energy for confined H2: a variational approach
title_full_unstemmed Ground-state energy for confined H2: a variational approach
title_sort Ground-state energy for confined H2: a variational approach
author Batael, Hugo de Oliveira [UNESP]
author_facet Batael, Hugo de Oliveira [UNESP]
Drigo Filho, Elso [UNESP]
author_role author
author2 Drigo Filho, Elso [UNESP]
author2_role author
dc.contributor.none.fl_str_mv Universidade Estadual Paulista (Unesp)
dc.contributor.author.fl_str_mv Batael, Hugo de Oliveira [UNESP]
Drigo Filho, Elso [UNESP]
dc.subject.por.fl_str_mv Ground-state energy
Hydrogen molecule
Molecular confinement
Polarizability
Quadrupole moment
Variational method
topic Ground-state energy
Hydrogen molecule
Molecular confinement
Polarizability
Quadrupole moment
Variational method
description Ground-state energies for confined H2 molecule are computed using the variational method. The approach proposed here uses a molecular wave function of the valence bond type, written as the sum of the covalent term and the ionic term. The molecule is confined in an impenetrable prolate spheroidal box. The atomic orbitals are built from a previous suggestion inspired by the factorization of the Schrödinger equation. The aim of this work is to propose a new wave function to be used for the confined hydrogen molecule. The polarizability and quadrupole moment are also calculated. The results obtained are in agreement with other results present in the literature, and they lead to a discussion about the relevance of the ionic term in the wave function.
publishDate 2018
dc.date.none.fl_str_mv 2018-12-11T17:36:42Z
2018-12-11T17:36:42Z
2018-05-01
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://dx.doi.org/10.1007/s00214-018-2243-y
Theoretical Chemistry Accounts, v. 137, n. 5, 2018.
1432-881X
http://hdl.handle.net/11449/179771
10.1007/s00214-018-2243-y
2-s2.0-85045327424
2-s2.0-85045327424.pdf
url http://dx.doi.org/10.1007/s00214-018-2243-y
http://hdl.handle.net/11449/179771
identifier_str_mv Theoretical Chemistry Accounts, v. 137, n. 5, 2018.
1432-881X
10.1007/s00214-018-2243-y
2-s2.0-85045327424
2-s2.0-85045327424.pdf
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Theoretical Chemistry Accounts
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.source.none.fl_str_mv Scopus
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_ 1808129513406595072

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