{"id":82620,"date":"2000-01-01T00:00:00","date_gmt":"2000-01-01T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/determinacion-de-superficies-de-energia-potencial-para-moleculas-triatomicas-lineales-usando-coordenadas-internas-generalizadas\/"},"modified":"2000-01-01T00:00:00","modified_gmt":"2000-01-01T00:00:00","slug":"determinacion-de-superficies-de-energia-potencial-para-moleculas-triatomicas-lineales-usando-coordenadas-internas-generalizadas","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica\/determinacion-de-superficies-de-energia-potencial-para-moleculas-triatomicas-lineales-usando-coordenadas-internas-generalizadas\/","title":{"rendered":"Determinacion de superficies de energia potencial para moleculas triatomicas lineales usando coordenadas internas generalizadas."},"content":{"rendered":"<h2>Tesis doctoral de <strong>  Carvajal Rojo Francisco Jose <\/strong><\/h2>\n<p>El concepto de energ\u00eda potencial desempe\u00f1a un papel central en el estudio y la comprensi\u00f3n de las propiedades espectrosc\u00f3picas y din\u00e1micas de los sistemas moleculares. La superficie de energ\u00eda potencial surge como consecuencia natural de la gran disparidad existente en las movilidades de los constituyentes b\u00e1sicos de la mol\u00e9cula, es decir los electrones y los n\u00facleos, y sobre ella se desarrollan los movimientos nucleares que generan el espectro de vibraci\u00f3n-rotaci\u00f3n molecular. La determinaci\u00f3n de la superficie de potencial supone la resoluci\u00f3n de la ecuaci\u00f3n de schrofinger electr\u00f3nica, dependiente param\u00e9tricamente de las coordenadas internucleares. Los problemas asociados a dicha resoluci\u00f3n, que provienen b\u00e1sicamente de la gran abundancia tanto de electr\u00f3nes como de n\u00facleos, pueden atenuarse usando t\u00e9cnicas complementarias de ajuste de la superficie a partir de datos espectrosc\u00f3picos. Para ello es necesario utilizar algoritmos de minimizaci\u00f3n estables y r\u00e1pidos, por un lado, y sistemas de coordenadas optimas para describir los movimientos internucleares de la mol\u00e9cula que permitan determinar de forma precisa las frecuencias espectrosc\u00f3picas rovibracionales. En esta tesis desarrollamos una metodolog\u00eda para determinar, mediante ajuste a las frecuencias vibracionales experimentales, la superficie de energ\u00eda potencial de mol\u00e9culas triat\u00f3micas. Hasta la fecha las determinaciones de este tipo se han realizado o bien usando la teor\u00eda de perturbaciones basada en las coordenadas normales, que aunque r\u00e1pida por naturaleza, siempre arrastra cierto grado de error derivado del truncamiento de las series perturbativas, o bien el m\u00e9todo de variaciones en coordenadas de Valencia, que proporciona, en principio resultados exactos pero requiere un tiempo considerablemente mayor. Nuestra aportaci\u00f3n ha consistido esencialmente en mantener la t\u00e9cnica de c\u00e1lculo variacional, y por tanto exacta, para determinar las fr<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Determinacion de superficies de energia potencial para moleculas triatomicas lineales usando coordenadas internas generalizadas.<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Determinacion de superficies de energia potencial para moleculas triatomicas lineales usando coordenadas internas generalizadas. <\/li>\n<li><strong>Autor:<\/strong>\u00a0  Carvajal Rojo Francisco Jose <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Murcia<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 01\/01\/2000<\/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>Alberto Requena Rodriguez<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: lorenzo Pueyo casaus <\/li>\n<li>Jos\u00e9 Orihuela calatayud (vocal)<\/li>\n<li>Francisco Javier Olivares del valle (vocal)<\/li>\n<li>Antonio Hidalgo garcia (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Carvajal Rojo Francisco Jose El concepto de energ\u00eda potencial desempe\u00f1a un papel central en el estudio y [&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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