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Application of the Variational Method to the particle in the box problem : the problem of the choice of base set
dc.contributor | Rajadell Viciano, Fernando | |
dc.contributor.author | Ortega Moreno, Belen | |
dc.contributor.other | Universitat Jaume I. Departament de Química Física i Analítica | |
dc.date.accessioned | 2016-11-10T12:36:49Z | |
dc.date.available | 2016-11-10T12:36:49Z | |
dc.date.issued | 2016-09-22 | |
dc.identifier.uri | http://hdl.handle.net/10234/164356 | |
dc.description | Treball Final de Grau en Química. Codi: QU0943. Curs: 2015/2016 | ca_CA |
dc.description.abstract | In 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.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | Universitat Jaume I | ca_CA |
dc.rights.uri | http://rightsstatements.org/vocab/CNE/1.0/ | * |
dc.subject | Grau en Química | ca_CA |
dc.subject | Grado en Química | ca_CA |
dc.subject | Bachelor's Degree in Chemistry | ca_CA |
dc.subject | Partículas (Materia) | ca_CA |
dc.subject | Química cuántica | ca_CA |
dc.subject | Mecánica cuántica | ca_CA |
dc.subject | Métodos computacionales | ca_CA |
dc.subject | Funciones de onda | ca_CA |
dc.subject.lcsh | Particles | ca_CA |
dc.subject.lcsh | Quantum chemistry | ca_CA |
dc.subject.lcsh | Quantum theory | ca_CA |
dc.subject.lcsh | Wave functions | ca_CA |
dc.title | Application of the Variational Method to the particle in the box problem : the problem of the choice of base set | ca_CA |
dc.type | info:eu-repo/semantics/bachelorThesis | ca_CA |
dc.educationLevel | Estudios de Grado | ca_CA |
dc.rights.accessRights | info:eu-repo/semantics/restrictedAccess | ca_CA |
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QU0943