{"id":14933,"date":"2018-03-09T09:01:52","date_gmt":"2018-03-09T09:01:52","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/implementacion-and-application-of-basis-set-superposition-error-correction-shemes-to-the-theoretical-modeling-of-weak-intermolecular-interactions\/"},"modified":"2018-03-09T09:01:52","modified_gmt":"2018-03-09T09:01:52","slug":"implementacion-and-application-of-basis-set-superposition-error-correction-shemes-to-the-theoretical-modeling-of-weak-intermolecular-interactions","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/fisica\/implementacion-and-application-of-basis-set-superposition-error-correction-shemes-to-the-theoretical-modeling-of-weak-intermolecular-interactions\/","title":{"rendered":"Implementacion and application of basis set superposition error-correction shemes to the theoretical modeling of weak intermolecular interactions"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Pedro Salvador Sedano <\/strong><\/h2>\n<p>En esta tesis se trata de profundizar sobre el problema del error de superposicion de base existente en los calculos mecanocuanticos de interacciones intermoleculares. por un lado se han implementado computacionalmente dos metodolog\u00edas de correcion del bsse, el metodo counterpoise y el metodo del chemical hamiltonian approach, para la determinacion no solo de energias de interaccion corregidas por bsse sino tambien de geometrias, frecuencias vibracionales y densidad electronica de complejos moleculares.  se describen por un lado los detalles de los algoritmos implementados para ambos metodos. En el caso del metodo couterpoise, se pueden obtener energias, gradientes y en general cualquier propiedad molecular expresable en fuci\u00f3n de la energia del complejo molecular o de sus derivadas. El metodo del chemical hamiltonian approach si embargo permite obtener una descripcion mecanocuantica del complejo molecular corregida por bsse, es decir, su funcion de onda y por tanto su densidad electronica. La metodolog\u00eda implementada se ha aplicado al estudio de complejos moleculares, con especial enfasis en aquellos que presenten enlaces intermoleculares de puente de hidrogeno.  por un lado se ha realizado estudio sistematicos del comportamiento del metodo counterpoise y cha en terminos para diversos complejos moleculares a diferentes niveles de teoria y conjuntos de base. Se observa que el uso de bases standard de calculo sin inclusion de funciones difusas junto con metodolog\u00edas basadas en la teoria de funcional de la densidad lleva a una descripcion erronea de algunos de los complejos estudiados, mientras que la correccion del bsse mediante tanto el m\u00e9todo counterpoise como el correspondiente cha modifican la topolog\u00eda de la superficie de energia potencial de manera que se obtienen resultados similares a los obtenidos con conjuntos de base mas completos.  para otra serie de complejos moleculares se han observado cambios en la forma de la superfici<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Implementacion and application of basis set superposition error-correction shemes to the theoretical modeling of weak intermolecular interactions<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Implementacion and application of basis set superposition error-correction shemes to the theoretical modeling of weak intermolecular interactions <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Pedro Salvador Sedano <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Girona<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 20\/12\/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>Miquel Duran Portas<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: tomas Sordo gonzalo <\/li>\n<li>piero Ugliengo (vocal)<\/li>\n<li> Dobado jimenez Jos\u00e9 a (vocal)<\/li>\n<li>mariona Sodupe roure (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Pedro Salvador Sedano En esta tesis se trata de profundizar sobre el problema del error de superposicion [&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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