Ground-state energy for confined H2: a variational approach

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dc.contributor.authorBatael, Hugo de Oliveira [UNESP]
dc.contributor.authorDrigo Filho, Elso [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2018-12-11T17:36:42Z
dc.date.available2018-12-11T17:36:42Z
dc.date.issued2018-05-01
dc.description.abstractGround-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.en
dc.description.affiliationPhysics Department Institute of Biosciences Humanities and Exact Sciences São Paulo State University (UNESP)
dc.description.affiliationUnespPhysics Department Institute of Biosciences Humanities and Exact Sciences São Paulo State University (UNESP)
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipIdFAPESP: 2017/01757-9
dc.identifierhttp://dx.doi.org/10.1007/s00214-018-2243-y
dc.identifier.citationTheoretical Chemistry Accounts, v. 137, n. 5, 2018.
dc.identifier.doi10.1007/s00214-018-2243-y
dc.identifier.file2-s2.0-85045327424.pdf
dc.identifier.issn1432-881X
dc.identifier.scopus2-s2.0-85045327424
dc.identifier.urihttp://hdl.handle.net/11449/179771
dc.language.isoeng
dc.relation.ispartofTheoretical Chemistry Accounts
dc.rights.accessRightsAcesso aberto
dc.sourceScopus
dc.subjectGround-state energy
dc.subjectHydrogen molecule
dc.subjectMolecular confinement
dc.subjectPolarizability
dc.subjectQuadrupole moment
dc.subjectVariational method
dc.titleGround-state energy for confined H2: a variational approachen
dc.typeArtigo

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Artigos - Física - IBILCE