{"id":41743,"date":"1999-01-01T00:00:00","date_gmt":"1999-01-01T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/integrales-multicentricas-con-funciones-b\/"},"modified":"1999-01-01T00:00:00","modified_gmt":"1999-01-01T00:00:00","slug":"integrales-multicentricas-con-funciones-b","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/fisica\/integrales-multicentricas-con-funciones-b\/","title":{"rendered":"Integrales multicentricas con funciones b."},"content":{"rendered":"<h2>Tesis doctoral de <strong> Ignacio Ema Lopez <\/strong><\/h2>\n<p>El trabajo presentado en esta tesis constituye la base de una generaci\u00f3n de programas de c\u00e1lculo ab initio de la estructura electr\u00f3nica molecular con funciones de tipo exponencial, en la que todas la integrales se calculan por m\u00e9todos directos.  primero se examinan las propiedades matem\u00e1ticas m\u00e1s relevantes de distintos tipos de funciones exponenciales, encontr\u00e1ndose que las funciones b presentan algunas ventajas sobre las dem\u00e1s exponenciales. Adem\u00e1s, se desarrollan algoritmos que permiten reducir sus integrales multic\u00e9ntricas a integrales culombianas bic\u00e9ntricas. empleando m\u00e9todos especiales para resolver estas \u00faltimas, se alcanza una excelente relaci\u00f3n precisi\u00f3n\/coste, por lo que estas funciones resultan apropiadas para el c\u00e1lculo de la estructura electr\u00f3nica molecular.  tomando como punto de partida un programa completo para el caso bic\u00e9ntrico se a\u00f1aden las soluciones propuestas para las integrales de tres y cuatro centros con funciones b. De este modo, se elabora un programa completo de c\u00e1lculo de integrales con estas funciones. Finalmente, se acopla este programa a otro que optimiza la funci\u00f3n de onda, obteniendo un programa completo de c\u00e1lculo de la estructura electr\u00f3nica de las mol\u00e9culas.  despu\u00e9s, se presentan resultados de c\u00e1lculos en varios sistemas concluyendo que si \u00e9stos contienen \u00e1tomos pesados, las funciones b dan mejores resultados que las gaussianas, en cuanto a calidad y coste computacional. Sin embargo, cuando los sistemas s\u00f3lo contienen \u00e1tomos ligeros hay que introducir nuevas mejoras que aceleren a resoluci\u00f3n de las integrales multic\u00e9ntricas para obtener resultados competitivos con las gaussianas..<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Integrales multicentricas con funciones b.<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Integrales multicentricas con funciones b. <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Ignacio Ema Lopez <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de Madrid<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 01\/01\/1999<\/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>Jaime Fernandez Rico<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Carlos Sieiro del nido <\/li>\n<li>pablo Villarreal herranz (vocal)<\/li>\n<li>Jos\u00e9 Manuel Garc\u00eda de la vega (vocal)<\/li>\n<li>Mar\u00eda Ugalde Jes\u00fas (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Ignacio Ema Lopez El trabajo presentado en esta tesis constituye la base de una generaci\u00f3n de programas [&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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