{"id":134477,"date":"1997-01-01T00:00:00","date_gmt":"1997-01-01T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/estudio-ab-initio-estructural-y-espectroscopico-de-pequenas-moleculas-no-rigidas\/"},"modified":"1997-01-01T00:00:00","modified_gmt":"1997-01-01T00:00:00","slug":"estudio-ab-initio-estructural-y-espectroscopico-de-pequenas-moleculas-no-rigidas","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/fisica\/estudio-ab-initio-estructural-y-espectroscopico-de-pequenas-moleculas-no-rigidas\/","title":{"rendered":"Estudio ab-initio, estructural y espectroscopico de peque\u00f1as moleculas no-rigidas."},"content":{"rendered":"<h2>Tesis doctoral de <strong>  Melendez Bustamante Francisco Javier <\/strong><\/h2>\n<p>Una molecula no-rigida es una molecula deformable que presenta modos vibracionales de gran amplitud. A causa de esta deformabilidad las moleculas no-rigidas dan lugar a grados progresiones de bandas en los espectros. El objetivo primordial de la presente memoria es la determinacion ab-initio de la estructura de bandas de los espectros de infrarrojo lejano para el estado electronico fundamental y su comparacion con los datos experimentales disponibles. Para ello, se determina primero la superficie de energia potencial sobre la cual se mueven los nucleos, recurriendo a un calculo de la energia electronica de la molecula en funcion de los grados de libertad: rotacion del grupo fosfino en las moleculas de etilfosfina y finilfosfina respectivamente; doble rotacion de los grupos metilo y fosfino en la etilfosfina y finalmente la doble rotacion de los grupos metilo en la acetona. El segundo paso, consiste en resolver la ecuacion de shrodinger correspondiente a la rotacion interna via la teoria de grupos de moleculas no-rigidas, debido a que facilita extraordinariamente su resolucion.  a partir de los valores propios y vectores propios, se construyen los correspondientes espectros de las moleculas ya mencionadas, determinando las frecuencias e intensidades. Finalmente, se comparan los resultados obtenidos con los datos experimentales y se realiza su correspondiente discusion.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Estudio ab-initio, estructural y espectroscopico de peque\u00f1as moleculas no-rigidas.<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Estudio ab-initio, estructural y espectroscopico de peque\u00f1as moleculas no-rigidas. <\/li>\n<li><strong>Autor:<\/strong>\u00a0  Melendez Bustamante Francisco Javier <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Complutense de Madrid<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 01\/01\/1997<\/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> Smeyers Guillemin Yves Gabriel<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Jes\u00fas Santamaria Antonio <\/li>\n<li> Orza Segade Jos\u00e9 Manuel (vocal)<\/li>\n<li>Alfonso Hernandez Laguna (vocal)<\/li>\n<li> Senent Diez M. Luisa (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Melendez Bustamante Francisco Javier Una molecula no-rigida es una molecula deformable que presenta modos vibracionales de gran [&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 center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"ast-content-background-meta":{"desktop":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"footnotes":""},"categories":[986,5506,199,1272],"tags":[21868,5758,248592,6945,248593,23610],"class_list":["post-134477","post","type-post","status-publish","format-standard","hentry","category-complutense-de-madrid","category-espectroscopia-molecular","category-fisica","category-fisica-molecular","tag-alfonso-hernandez-laguna","tag-jesus-santamaria-antonio","tag-melendez-bustamante-francisco-javier","tag-orza-segade-jose-manuel","tag-senent-diez-m-luisa","tag-smeyers-guillemin-yves-gabriel"],"_links":{"self":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/134477","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/comments?post=134477"}],"version-history":[{"count":0,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/134477\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/media?parent=134477"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/categories?post=134477"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/tags?post=134477"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}