Desarrollo e implementación de un método de funciones gaussianas explícitamente correlacionadas bajo el esquema de orbitales moleculares para cualquier partícula, APMO

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dc.contributor.advisorReyes Velasco, Andrésspa
dc.contributor.authorCharry Martinez, Jorge Alfonsospa
dc.contributor.googlescholarhttps://scholar.google.com/citations?user=Rjq20HEAAAAJ
dc.contributor.orcidCharry Martínez, Jorge Alfonso [0000-0003-3069-2522]
dc.contributor.researchgroupQuímica Cuántica y Computacionalspa
dc.date.accessioned2026-01-21T18:53:20Z
dc.date.available2026-01-21T18:53:20Z
dc.date.issued2015
dc.descriptionilustraciones, diagramasspa
dc.description.abstractEn este trabajo se presenta el desarrollo teórico del método de funciones gaussianas explícitamente correlacionadas bajo el esquema del orbital molecular para cualquier partícula (ECGAPMO). Esta metodología es una extensión del método explicitly correlated gaussians and nuclear orbital plus molecular orbital (ECG-NOMO) para estudiar sistemas con más de una especie de partículas cuánticas. Este método fue implementado en el programa computacional LOWDIN. Se estudiaron sistemas atómicos regulares y exóticos. Los resultados obtenidos muestran que este método provee una muy buena descripción de la correlación entre partículas de diferente especie cuántica. Adicionalmente se empleó la metodología APMO para estudiar las energías de enlace de positrón (PBEs) para los veinte aminoácidos estándar en las formas mínimo global, puente de hidrógeno y zwitterion. El estudio revela que en general a nivel de teoría de propagadores de segundo orden (APMO/P2) se obtienen PBEs más altos a una fracción del costo computacional de MP2, siendo una opción conveniente para un análisis cualitativo y semi-cuantitativo del enlace de positrón en sistemas poliatómicos. (Texto tomado de la fuente).spa
dc.description.abstractThis work presents the theoretical development of the explicitly correlated gaussian method under the any particle molecular approach (ECG-APMO). This methodology is an extension of the explicitly correlated gaussians and nuclear orbital plus molecular orbital (ECGNOMO) to study systems comprising more than one species of quantum particles. This method was implemented in the computational software LOWDIN. The regular and exotic atomic systems were studied. The results obtained show that the method provides a very good description of the interparticle correlation between different quantum species. Additionally the APMO methodology was employed to study the positron binding energies (PBEs) for the twenty standard amino acids in the global minimum, hydrogen-bonded and zwitterionic forms. The study revealed that generally the second order propagator theory (APMO/P2) provides higher PBEs than MP2 with only a fraction of the computational cost, becoming a convenient option for a qualitative or semiquantitative analysis of positron binding in polyatomic systems.eng
dc.description.degreelevelMaestríaspa
dc.description.degreenameMagíster en Ciencias - Químicaspa
dc.format.extentxiv, 62 páginasspa
dc.format.mimetypeapplication/pdf
dc.identifier.instnameUniversidad Nacional de Colombiaspa
dc.identifier.reponameRepositorio Institucional Universidad Nacional de Colombiaspa
dc.identifier.repourlhttps://repositorio.unal.edu.co/spa
dc.identifier.urihttps://repositorio.unal.edu.co/handle/unal/89284
dc.language.isospa
dc.publisherUniversidad Nacional de Colombiaspa
dc.publisher.branchUniversidad Nacional de Colombia - Sede Bogotáspa
dc.publisher.departmentDepartamento de Químicaspa
dc.publisher.facultyFacultad de Cienciasspa
dc.publisher.placeBogotá, Colombiaspa
dc.publisher.programBogotá - Ciencias - Maestría en Ciencias - Químicaspa
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dc.rights.accessrightsinfo:eu-repo/semantics/openAccess
dc.rights.licenseAtribución-NoComercial-SinDerivadas 4.0 Internacional
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.ddc540 - Química y ciencias afines::541 - Química físicaspa
dc.subject.ddc570 - Biología::572 - Bioquímicaspa
dc.subject.proposalCorrelaciónspa
dc.subject.proposalGaussianas explícitamente correlacionadasspa
dc.subject.proposalÁtomos exóticosspa
dc.subject.proposalPositronesspa
dc.subject.proposalEnergías de enlace aminoácidosspa
dc.subject.proposalPropagadoresspa
dc.subject.proposalCorrelationeng
dc.subject.proposalExplicitly correlated gaussianseng
dc.subject.proposalExotic atomseng
dc.subject.proposalBinding energieseng
dc.subject.proposalAmino acidseng
dc.subject.proposalPositronseng
dc.subject.proposalPropagatorseng
dc.subject.unescoTeoría cuánticaspa
dc.subject.unescoQuantum theoryeng
dc.subject.unescoFísica nuclearspa
dc.subject.unescoNuclear physicseng
dc.subject.unescoElectroquímicaspa
dc.subject.unescoElectrochemistryeng
dc.titleDesarrollo e implementación de un método de funciones gaussianas explícitamente correlacionadas bajo el esquema de orbitales moleculares para cualquier partícula, APMOspa
dc.title.translatedDevelopment and implementation of an explicitly correlated Gaussian function method under the molecular orbital scheme for any particle, APMOeng
dc.typeTrabajo de grado - Maestríaspa
dc.type.coarhttp://purl.org/coar/resource_type/c_bdcc
dc.type.coarversionhttp://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.contentText
dc.type.driverinfo:eu-repo/semantics/masterThesis
dc.type.redcolhttp://purl.org/redcol/resource_type/TM
dc.type.versioninfo:eu-repo/semantics/acceptedVersion
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Tesis de Maestría en Ciencias - Química
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Maestría en Ciencias - Química