Excited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approach

Página do item simplificado
dc.contributor.authorde Oliveira Batael, Hugo [UNESP]
dc.contributor.authorDrigo Filho, Elso [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2020-12-12T02:14:40Z
dc.date.available2020-12-12T02:14:40Z
dc.date.issued2020-08-01
dc.description.abstractThe energy eigenvalues for confined H2+ molecule are computed by using the variational method. The approach proposed here uses a trial molecular function for the ground state composed of a linear combination of atomic orbitals for confined hydrogen atom; for other states, we build the trial molecular eigenfunctions inspired in atomic orbitals and by using the orthogonality of the wave functions. The molecule is confined in an impenetrable prolate spheroidal box. The atomic orbital for 1s state is built from a previous suggestion inspired by the factorization of the Schrödinger equation, and for 2s state, we used the Gram–Schmidt process to build a trial atomic function orthogonal with 1s trial function. The main contribution of this work is to propose new wave functions to be used for the confined hydrogen ion molecule. The results obtained are in agreement with other results present in the literature, and the trial functions proposed here can be used to study other confined molecules.en
dc.description.affiliationPhysics Department Institute of Biosciences Humanities and Exact Sciences São Paulo State University (UNESP), São José do Rio Preto
dc.description.affiliationUnespPhysics Department Institute of Biosciences Humanities and Exact Sciences São Paulo State University (UNESP), São José do Rio Preto
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipIdCNPq: 164944/2018-4
dc.identifierhttp://dx.doi.org/10.1007/s00214-020-02645-5
dc.identifier.citationTheoretical Chemistry Accounts, v. 139, n. 8, 2020.
dc.identifier.doi10.1007/s00214-020-02645-5
dc.identifier.issn1432-2234
dc.identifier.issn1432-881X
dc.identifier.scopus2-s2.0-85087760783
dc.identifier.urihttp://hdl.handle.net/11449/200734
dc.language.isoeng
dc.relation.ispartofTheoretical Chemistry Accounts
dc.sourceScopus
dc.subjectExcited state
dc.subjectHydrogen ion molecule
dc.subjectMolecular confinement
dc.subjectMolecular orbital
dc.subjectVariational method
dc.titleExcited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approachen
dc.typeArtigo
unesp.author.orcid0000-0002-1647-0950[1]

Arquivos

Coleções

Artigos - Física - IBILCE