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dc.contributor.authorZabadal, Jorge Rodolfo Silvapt_BR
dc.contributor.authorStaudt, Edersonpt_BR
dc.contributor.authorRibeiro, Vinicius Gadispt_BR
dc.contributor.authorPetersen, Claudio Zenpt_BR
dc.contributor.authorSchramm, Marcelopt_BR
dc.date.accessioned2022-06-15T04:48:19Zpt_BR
dc.date.issued2022pt_BR
dc.identifier.issn2333-9721pt_BR
dc.identifier.urihttp://hdl.handle.net/10183/240397pt_BR
dc.description.abstractThis work presents a scalar self-consistent quantum model for molecular simulation. This model employs Bäcklund transformations to eliminate the wave function from Klein-Gordon and Schrödinger-type equations. The nonlinear PDE obtained after coupling the quantum model with the Gauss law of electromagnetism contains only the interaction potential. The analytical solutions obtained reproduce some relevant effects related to the evolution of the electronic clouds induced by nonlinear scattering. One of the most relevant results obtained from this new formulation is to confirm and fully justify the fact that Cl2 molecules do not react directly with aromatic rings. This result cannot be reproduced by classical models for molecular simulation. On the other hand, quantum chemistry only furnishes indicia that such electrophilic reactions may not occur, but does not shows explicitly how the electronic clouds evolve along the chemical process.en
dc.format.mimetypeapplication/pdfpt_BR
dc.language.isoengpt_BR
dc.relation.ispartofOpen Access Library Journal. [British Virgin Islands, UK]. Vol. 9, n. 5 (May 2022), p. 1-17.pt_BR
dc.rightsOpen Accessen
dc.subjectNonlinear quantum modelsen
dc.subjectTransformações de Bäcklundpt_BR
dc.subjectBäcklund transformationsen
dc.subjectAnalytical solutionen
dc.titleA quantum toy-model for inelastic scattering and catalysis based on Bäcklund transformationspt_BR
dc.typeArtigo de periódicopt_BR
dc.identifier.nrb001142358pt_BR
dc.type.originEstrangeiropt_BR


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