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dc.contributorRajadell Viciano, Fernando
dc.contributor.authorOrtega Moreno, Belen
dc.contributor.otherUniversitat Jaume I. Departament de Química Física i Analítica
dc.date.accessioned2016-11-10T12:36:49Z
dc.date.available2016-11-10T12:36:49Z
dc.date.issued2016-09-22
dc.identifier.urihttp://hdl.handle.net/10234/164356
dc.descriptionTreball Final de Grau en Química. Codi: QU0943. Curs: 2015/2016ca_CA
dc.description.abstractIn this project we will apply the variational method to the problem of particle enclosed in a onedimensional box. Quantum mechanical calculations of complex many-body systems often employ approximate methods because of the difficulty in solving the Schröedinger equation exactly. Undergraduate textbooks of physical chemistry normally treat these approximate methods qualitatively because they require a mathematical sophistication beyond that of the students. This makes difficult for the student to appreciate the difference between eigenfunctions (exact wave functions) derived from exact solutions of the Schröedinger equation and approximate wave functions generated by using approximate quantum mechanical techniques. It is suggested in this ok that a rigorous set of calculations can be done using a trial approximate wave function on a simple quantum mechanical system for which the exact solution is known. The simplest quantum mechanical system for which a particle is in a bound state is the so-called “particle in a box” were a particle is constrained in a region of constant potential energy in the interval, 0 < x < a. At x = 0 and x = a, the potential energy rises discontinuously to infinity. What follows is a description of this system employing an approximate wave function. This project seems to me an excellent proposal for the quantum chemistry practices for undergraduate students, as it is a method studied in but usually because it needs to be solved by heavy computational methods, it does not fit to standard sessions of problems.ca_CA
dc.format.mimetypeapplication/pdfca_CA
dc.language.isoengca_CA
dc.publisherUniversitat Jaume Ica_CA
dc.rights.urihttp://rightsstatements.org/vocab/CNE/1.0/*
dc.subjectGrau en Químicaca_CA
dc.subjectGrado en Químicaca_CA
dc.subjectBachelor's Degree in Chemistryca_CA
dc.subjectPartículas (Materia)ca_CA
dc.subjectQuímica cuánticaca_CA
dc.subjectMecánica cuánticaca_CA
dc.subjectMétodos computacionalesca_CA
dc.subjectFunciones de ondaca_CA
dc.subject.lcshParticlesca_CA
dc.subject.lcshQuantum chemistryca_CA
dc.subject.lcshQuantum theoryca_CA
dc.subject.lcshWave functionsca_CA
dc.titleApplication of the Variational Method to the particle in the box problem : the problem of the choice of base setca_CA
dc.typeinfo:eu-repo/semantics/bachelorThesisca_CA
dc.educationLevelEstudios de Gradoca_CA
dc.rights.accessRightsinfo:eu-repo/semantics/restrictedAccessca_CA


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