{"id":90351,"date":"2018-03-10T00:15:46","date_gmt":"2018-03-10T00:15:46","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/el-metodo-del-hueco-de-coulomb-blando-aplicado-a-sistemas-molecualres-singlete\/"},"modified":"2018-03-10T00:15:46","modified_gmt":"2018-03-10T00:15:46","slug":"el-metodo-del-hueco-de-coulomb-blando-aplicado-a-sistemas-molecualres-singlete","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica\/el-metodo-del-hueco-de-coulomb-blando-aplicado-a-sistemas-molecualres-singlete\/","title":{"rendered":"El m\u00e9todo del hueco de coulomb blando aplicado a sistemas molecualres singlete."},"content":{"rendered":"<h2>Tesis doctoral de <strong> Liz Alfonso Mendez <\/strong><\/h2>\n<p>El m\u00e9todo del hueco de coulomb blando se utiliza en esta memoria para analizar la geometr\u00eda de varias mol\u00e9culas, mayoritariamente diat\u00f3nicas de tipo singlete. Consiste en introducir un operador de perturbaci\u00f3n -exp(wr 12)r12 en el hamiltoniano hartree-fock del sistema. Este nuevo operador introduce una esfera del apantallamiento o exclusi\u00f3n alrededor de cada electr\u00f3n y queda definido por el par\u00e1metro w, que representa el tama\u00f1o del hueco. Fue introducido por chakravorty y clementi en 1989 para \u00e1tomos y extendido por otto,reif y hern\u00e1ndez-laguna en 1995 para mol\u00e9culas. Sin embargo, no hab\u00eda sido perfilado suficientemente para posibilitar su uso en la determinaci\u00f3n de la geometr\u00eda molecular y de la energ\u00eda de correlaci\u00f3n ni se hab\u00eda investigado sistem\u00e1ticamente en un conjunto amplio de mol\u00e9culas dia- y poliat\u00f3micas. Este es el objetivo que se persigue y se consigue en esta tesis doctoral.  se inroducen tres parametrizaciones de hueco en funci\u00f3n de varias constantes f\u00edsicas. Se concluye que las propeidades analizadas son fuertemente dependientes de la parametrizaci\u00f3n utilizada, mostr\u00e1ndose la necesidad de extender el estudio a un conjunto m\u00e1s grande de mol\u00e9culas y de buscar parametrizaciones para grupos espec\u00edficos de mol\u00e9culas.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>El m\u00e9todo del hueco de coulomb blando aplicado a sistemas molecualres singlete.<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 El m\u00e9todo del hueco de coulomb blando aplicado a sistemas molecualres singlete. <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Liz Alfonso Mendez <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Granada<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 28\/05\/2001<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>Alfonso Hern\u00e1ndez Laguna<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal:  Smeyers guillemin yves gabriel <\/li>\n<li>peter Otto (vocal)<\/li>\n<li>gerardo Delgado barrio (vocal)<\/li>\n<li>Francisco Mu\u00f1oz izquierdo (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Liz Alfonso Mendez El m\u00e9todo del hueco de coulomb blando se utiliza en esta memoria para analizar [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center 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