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Ecuaciones generalizadas de diferencias finitas basadas en series de Taylor para el cálculo de propiedades ópticas no lineales
dc.contributor.advisor | Cubillán Acosta, Néstor José | |
dc.contributor.author | De Luque Gómez, Julio Cosy | |
dc.date.accessioned | 2022-12-01T19:59:59Z | |
dc.date.available | 2022-12-01T19:59:59Z | |
dc.date.issued | 2017 | |
dc.identifier.uri | https://repositoryinst.uniguajira.edu.co/handle/uniguajira/604 | |
dc.description | Incluye índice de figuras y tablas | spa |
dc.description.abstract | En este trabajo se dedujo un nuevo conjunto de ecuaciones de diferencias finitas basadas en la serie de Taylor para el cálculo de propiedades ópticas no lineales de sistemas moleculares. Las expresiones se obtuvieron a partir de las ecuaciones generalizadas de diferencias finitas con grado y exactitud arbitrarios, corrigiendo el orden de magnitud del error de truncamiento en las componentes no-axiales de las hiperpolarizabilidades. Las mismas se validaron calculando las propiedades ópticas no lineales en 2 grupos de moléculas cuyos valores de primera y segunda hiperpolarizabilidad se han medido experimentalmente. Las moléculas fueron la 4-nitro-anilina, 4-ciano-fenol, 4,4’-amino-nitro-estilbeno y 4,4’-ciano-metoxi-estilbeno. Los valores de energía de cada sistema en función del campo eléctrico se calculó por métodos de teoría del funcional de la densidad. Los resultados se compararon con los obtenidos con las ecuaciones de Kurtz y col. [H.A. Kurtz et. al., J. Comp. Chem., 1990, 11(1), 82], y Kamada y col. [K. Kamada et al., J. Phys. Chem. A, 2000, 104(20), 4723]. El mejor desempeño en comparación con los reportes teóricos se obtuvieron con los funcionales HSEH1PBE, MN12SX y N12SX. Con relación al experimento los funcionales HSEH1PBE y N12SX, mostraron los mejores valores. En conclusión, las ecuaciones generalizadas representan una alternativa viable para el cálculo de la primera ( ) y segunda ( ) hiperpolarizabilidad con precisión y exactitud ajustables. | spa |
dc.description.abstract | In this work, a new set of Taylor series based finite differences equations were obtained to calculate nonlinear optical properties of molecular systems. The expressions were derived from the generalized finite differences with arbitrary precision and accuracy. The order of magnitude of truncation in non-axial components of hyperpolarizabilities was corrected. The validation were carried-out by calculating the nonlinear optical properties to 2 set of molecules with experimental values of first and second-order hyperpolarizability available. The molecules were 4-nitro-aniline, 4-cyano-phenol, 4,4’-amino-nitro-stilbene y 4,4’-cyano-methoxy-stilbene. The fielddependent energy was obtained by Density Functional Theory. The results were compared with the hyperpolarizabilties with the Kurtz et al. [H.A. Kurtz et. al., J. Comp. Chem., 1990, 11(1), 82], and Kamada et al. [K. Kamada et al., J. Phys. Chem. A, 2000, 104(20), 4723]. The best performance was obtained with functionals HSEH1PBE, MN12SX y N12SX in comparison with the CCSD values. The functionals HSEH1PBE y N12SX, show best values compared with the experiments. In summary, the generalized equations represent an alternative in the first ( ) and second ( ) hyperpolarizability calculations with arbitrary precision and accuracy. | eng |
dc.description.tableofcontents | Lista de figuras Lista de tablas RESUMEN ABSTRACT 1. INTRODUCCIÓN 2. MARCO TEÓRICO 2.1. Teoría óptica 2.2. Determinación experimental de las propiedades ópticas no lineales 2.3. Cálculo mecánico cuántico de propiedades NLO 3. Método de campo finito 3.1. Ecuaciones de campo finito 3.2. Método de diferencias finitas 4. Ecuaciones Generalizadas para Hiperpolarizabilidades 4.1. Deducción de las Ecuaciones para las Hiperpolarizabilidades 4.2. Implementación de las Nuevas Ecuaciones 5. Hiperpolarizabilidad de Sistemas Moleculares 5.1. Detalles Computacionales 5.2. Primera Hiperpolarizabilidad de Moléculas Orgánicas 5.3. Segunda Hiperpolarizabilidad de Moléculas Orgánicas 6. CONCLUSIONES Bibliografía | spa |
dc.format.extent | 82 páginas | spa |
dc.format.mimetype | application/pdf | spa |
dc.language.iso | spa | spa |
dc.publisher | Universidad de La Guajira | spa |
dc.rights | Derecho Reservados Universidad de La Guajira | spa |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-sa/4.0/ | spa |
dc.title | Ecuaciones generalizadas de diferencias finitas basadas en series de Taylor para el cálculo de propiedades ópticas no lineales | spa |
dc.type | Trabajo de grado - Maestría | spa |
dc.contributor.researchgroup | Grupo EFIPRA | spa |
dc.description.degreelevel | Maestría | spa |
dc.description.degreename | Magíster en Ciencias Físicas | spa |
dc.publisher.faculty | SUE CARIBE | spa |
dc.publisher.place | Distrito Especial, Turístico y Cultural de Riohacha | spa |
dc.publisher.program | Maestría en Ciencias Físicas | spa |
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dc.rights.accessrights | info:eu-repo/semantics/openAccess | spa |
dc.rights.creativecommons | Atribución-NoComercial-CompartirIgual 4.0 Internacional (CC BY-NC-SA 4.0) | spa |
dc.subject.armarc | Ecuaciones de diferencias | |
dc.subject.armarc | Propiedades ópticas no lineales | |
dc.type.coar | http://purl.org/coar/resource_type/c_bdcc | spa |
dc.type.content | Text | spa |
dc.type.driver | info:eu-repo/semantics/masterThesis | spa |
oaire.accessrights | http://purl.org/coar/access_right/c_abf2 | spa |
oaire.version | http://purl.org/coar/version/c_ab4af688f83e57aa | spa |
dc.type.version | info:eu-repo/semantics/acceptedVersion | spa |