{"id":60990,"date":"2018-03-09T22:48:51","date_gmt":"2018-03-09T22:48:51","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/quantum-rate-coefficients-for-triatomic-and-tetraatomic-reactions\/"},"modified":"2018-03-09T22:48:51","modified_gmt":"2018-03-09T22:48:51","slug":"quantum-rate-coefficients-for-triatomic-and-tetraatomic-reactions","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/cinetica-quimica\/quantum-rate-coefficients-for-triatomic-and-tetraatomic-reactions\/","title":{"rendered":"Quantum rate coefficients for triatomic and tetraatomic reactions"},"content":{"rendered":"

Tesis doctoral de Amaia Saracibar Ruiz De Ocenda <\/strong><\/h2>\n

Los coeficientes de velocidad de reacciones elementales en fase gaseosa son imprescindibles en la simulaci\u00f3n de la cin\u00e9tica de sistemas complejos en plasmas, en qu\u00edmica de la atm\u00f3sfera y de la combusti\u00f3n,… Su determinaci\u00f3n rigurosa requiere resolver la ecuaci\u00f3n de schrodinger para el movimiento de los n\u00facleos involucrados en reacci\u00f3n sobre la superficie de energ\u00eda potencial electr\u00f3nica. Para ello, en esta tesis, se ha empleado un m\u00e9todo dependiente del tiempo (propagaci\u00f3n de paquetes de onda). Para la reacci\u00f3n triat\u00f3mica estudiada, la reacci\u00f3n de intercambio n+n2 (involucrada en la simulaci\u00f3n del entorno de los transbordadores espaciales en su retorno a la atm\u00f3sfera terrestre) se han calculado coeficientes de velocidad a altas temperaturas (hasta 4000k), considerando 252 estados vibrorotacionales iniciales empleando el m\u00e9todo j-shift sobre dos superficies de potencial existentes. Tambi\u00e9n se han calculado secciones eficaces en un amplio intervalo de energ\u00edas de colisi\u00f3n empleando el m\u00e9todo centrifugal sudden (m\u00e1s pesado computacionalmente) y se han evaluado los efectos del acoplamiento de coriolis. Adem\u00e1s, se ha elaborado una nueva superficie de energ\u00eda potencial calculando energ\u00edas electr\u00f3nicas con un m\u00e9todo ab initio de alto nivel y empleando el m\u00e9todo lagrobo para obtener una funci\u00f3n anal\u00edtica. Con esta nueva superficie, se han calculado secciones eficaces que se han comparado con las obtenidas con las superficies precedentes. Por su parte, la reacci\u00f3n tetraat\u00f3mica estudiada, ch+h2 es de gran relevancia en la simulaci\u00f3n de los procesos de combusti\u00f3n y es considerada prototipo de las reacciones que transcurren a trav\u00e9s de un intermedio estable (el radical metilo, en este caso). Dado el mayor n\u00famero de grados de libertad, para esta reacci\u00f3n se ha desarrollado un m\u00e9todo para determinar los coeficientes de velocidad, consistente en calcular cu\u00e1nticamente (con la aproximaci\u00f3n centrifugal sudden) la probabilidad de captura (formaci\u00f3n del intermedio) y multiplicarla por la probabilidad de disociaci\u00f3n del intermedio formado. Asimismo, se ha desarrollado un m\u00e9todo para realizar un muestreo de los estados cu\u00e1nticos iniciales. Los coeficientes de velocidad as\u00ed calculados muestran una buena concordancia con los valores obtenidos experimentalmente. Por \u00faltimo, para ambas reacciones, puesto que la informaci\u00f3n obtenida es mucho m\u00e1s detallada que los coeficientes de velocidad, se ha investigado sobre los efectos sobre la probabilidad de reacci\u00f3n de la vibraci\u00f3n y rotaci\u00f3n de las mol\u00e9culas iniciales as\u00ed como de la orientaci\u00f3n relativa de los fragmentos colisionantes.<\/p>\n

 <\/p>\n

Datos acad\u00e9micos de la tesis doctoral \u00abQuantum rate coefficients for triatomic and tetraatomic reactions<\/strong>\u00ab<\/h3>\n
    \n
  • T\u00edtulo de la tesis:<\/strong>\u00a0 Quantum rate coefficients for triatomic and tetraatomic reactions <\/li>\n
  • Autor:<\/strong>\u00a0 Amaia Saracibar Ruiz De Ocenda <\/li>\n
  • Universidad:<\/strong>\u00a0 Pa\u00eds vasco\/euskal herriko unibertsitatea<\/li>\n
  • Fecha de lectura de la tesis:<\/strong>\u00a0 22\/10\/2007<\/li>\n<\/ul>\n

     <\/p>\n

    Direcci\u00f3n y tribunal<\/h3>\n
      \n
    • Director de la tesis<\/strong>\n
        \n
      • Ernesto Garcia Para<\/li>\n<\/ul>\n<\/li>\n
      • Tribunal<\/strong>\n
          \n
        • Presidente del tribunal: Antonio Lagana <\/li>\n
        • Miguel Gonzalez perez (vocal)<\/li>\n
        • laurent Bonnet (vocal)<\/li>\n
        • octavio Roncero villa (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n

           <\/p>\n","protected":false},"excerpt":{"rendered":"

          Tesis doctoral de Amaia Saracibar Ruiz De Ocenda Los coeficientes de velocidad de reacciones elementales en fase gaseosa son imprescindibles […]<\/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":[2745,12909,10496],"tags":[134717,101195,44438,134718,8197,47975],"class_list":["post-60990","post","type-post","status-publish","format-standard","hentry","category-cinetica-quimica","category-pais-vasco-euskal-herriko-unibertsitatea","category-quimica-atmosferica","tag-amaia-saracibar-ruiz-de-ocenda","tag-antonio-lagana","tag-ernesto-garcia-para","tag-laurent-bonnet","tag-miguel-gonzalez-perez","tag-octavio-roncero-villa"],"_links":{"self":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/60990","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=60990"}],"version-history":[{"count":0,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/60990\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/media?parent=60990"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/categories?post=60990"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/tags?post=60990"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}