{"id":39108,"date":"1999-01-01T00:00:00","date_gmt":"1999-01-01T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/comportamiento-y-limitaciones-en-la-aplicacion-de-los-nuevos-funcionales-de-energia-de-correlacion-a-moleculas-de-complejidad-mediana\/"},"modified":"1999-01-01T00:00:00","modified_gmt":"1999-01-01T00:00:00","slug":"comportamiento-y-limitaciones-en-la-aplicacion-de-los-nuevos-funcionales-de-energia-de-correlacion-a-moleculas-de-complejidad-mediana","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/fisica\/comportamiento-y-limitaciones-en-la-aplicacion-de-los-nuevos-funcionales-de-energia-de-correlacion-a-moleculas-de-complejidad-mediana\/","title":{"rendered":"Comportamiento y limitaciones en la aplicacion de los nuevos funcionales de energia de correlacion a moleculas de complejidad mediana."},"content":{"rendered":"<h2>Tesis doctoral de <strong> Jes\u00fas Americo Cjuno Huanca <\/strong><\/h2>\n<p>Se ha estudiado el comportamiento y limitaciones de los nuevos funcionales de energ\u00eda de correlaci\u00f3n (tbdf) (f. Moscard\u00f3 and j. A. p\u00e9rez j., Int. J. Quant. Chem. 61. 313-322, (1997)) a trav\u00e9s de c\u00e1lculos scf aplicados al conjunto de mol\u00e9culas definidos en la \u00abteor\u00eda g2\u00bb. El paralelismo entre las teor\u00edas tbdf y dft, unido al paquete de c\u00e1lculo gaussian 92\/dtf. Ha permitido implementar las ecuaciones de correlaci\u00f3n mpj (para el caso de un determinante de slater) en c\u00e1lculos scf que involucran efectos de correlaci\u00f3n. siendo \u00e9ste el objetivoprimordial de \u00e9sta tesis.  en una primera fase, se ha hecho un estudio comparativo con funcionales de correlaci\u00f3n de la teor\u00eda dft. La aplicaci\u00f3n a conjuntos de \u00e1tomos y mol\u00e9culas sencillas ha mostrado las cualidades de los tbdf en comparaci\u00f3n con los funcionales dft. Se ha estudiado tambi\u00e9n los efectos del uso intercambio de becke en lugar del hf.  en la segunda fase se ha estudiado el comportamiento de un esquema de c\u00e1lculo, determinado como eficiente, aplicados al conjunto de 148 mol\u00e9culas-g2 y al estudio de la barrera de torsi\u00f3n del 1,3-butadieno. En este \u00faltimo se muestra que el uso del intercambio dft empeora la descripci\u00f3n de la btb.#<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Comportamiento y limitaciones en la aplicacion de los nuevos funcionales de energia de correlacion a moleculas de complejidad mediana.<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Comportamiento y limitaciones en la aplicacion de los nuevos funcionales de energia de correlacion a moleculas de complejidad mediana. <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Jes\u00fas Americo Cjuno Huanca <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Alicante<\/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>Federico Moscard\u00f3 Llorens<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: emilio San fabian maroto <\/li>\n<li>obis Casta\u00f1o gonzalez (vocal)<\/li>\n<li>Jos\u00e9 Molina molina (vocal)<\/li>\n<li>cecilio Marquez salamanca (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Jes\u00fas Americo Cjuno Huanca Se ha estudiado el comportamiento y limitaciones de los nuevos funcionales de energ\u00eda [&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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