{"id":63554,"date":"2018-03-09T22:51:29","date_gmt":"2018-03-09T22:51:29","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/estudio-ab-initio-espectroscopico-de-moleculas-carbonadas-cadenas-c4-c5-y-c6\/"},"modified":"2018-03-09T22:51:29","modified_gmt":"2018-03-09T22:51:29","slug":"estudio-ab-initio-espectroscopico-de-moleculas-carbonadas-cadenas-c4-c5-y-c6","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica\/estudio-ab-initio-espectroscopico-de-moleculas-carbonadas-cadenas-c4-c5-y-c6\/","title":{"rendered":"Estudio ab initio espectrosc\u00f3pico de mol\u00e9culas carbonadas: cadenas c4, c5 y c6"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Helena Mass\u00f3 Gonz\u00e1lez <\/strong><\/h2>\n<p>Se presenta un estudio te\u00f3rico completo a partir de primeros principios de ciertas mol\u00e9culas que tienen inter\u00e9s astrof\u00edsico. Estas mol\u00e9culas han sido detectadas en el medio interestelar, existiendo dudas sobre la asignaci\u00f3n de algunas de las bandas vibracionales correspondientes. Al tener un comportamiento inestable, son dif\u00edciles de caracterizar en el laboratorio. Por tanto, los m\u00e9todos cu\u00e1nticos ab initio se convierten en una herramienta muy \u00fatil para completar el conocimiento que se tiene de estas especies. se han empleado distintos m\u00e9todos, comenzando siempre el estudio por teor\u00eda del funcional de la densidad (b3lyp), siguiendo por el m\u00e9todo coupled cluster con excitaciones dobles y triples, y terminando por m\u00e9todos multiconfiguraciones como son el mrci (interacci\u00f3n de configuraciones multireferencial) y el casscf\/caspt2. Se demuestra que, dado el car\u00e1cter de las especies carbonadas objeto del estudio, los m\u00e9todos multiconfiguracionales son los que mejor descripci\u00f3n hacen del sistema. las geometr\u00edas de las tres cadenas han sido optimizadas para todos los is\u00f3meros que se han encontrado. Posteriormente se ha estudiado el espectro electr\u00f3nico de aquellos is\u00f3meros m\u00e1s estables. Optimizando a su vez la geometr\u00eda para estos is\u00f3meros a nivel multiconfiguracional en el estado electr\u00f3nico fundamental y en todos los excitados de m\u00e1s baja energ\u00eda. Finalmente se ha estudiado el espectro vibracional de estas cadenas, comparando los datos obtenidos con los datos previos de que se dispone (astrof\u00edsicos y de laboratorio).<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Estudio ab initio espectrosc\u00f3pico de mol\u00e9culas carbonadas: cadenas c4, c5 y c6<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Estudio ab initio espectrosc\u00f3pico de mol\u00e9culas carbonadas: cadenas c4, c5 y c6 <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Helena Mass\u00f3 Gonz\u00e1lez <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de Madrid<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 14\/03\/2008<\/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>Mar\u00eda Luisa Senent D\u00edez<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: manuel Y\u00e1\u00f1ez montero <\/li>\n<li>majdi Hochlaf (vocal)<\/li>\n<li>nicole Feautrier (vocal)<\/li>\n<li>Jos\u00e9 Cermicharo quintanilla (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Helena Mass\u00f3 Gonz\u00e1lez Se presenta un estudio te\u00f3rico completo a partir de primeros principios de ciertas mol\u00e9culas [&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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