{"id":4525,"date":"2024-09-05T15:30:57","date_gmt":"2024-09-05T18:30:57","guid":{"rendered":"https:\/\/www.ufrgs.br\/ppgeq\/?page_id=4525"},"modified":"2024-09-05T15:51:51","modified_gmt":"2024-09-05T18:51:51","slug":"eqp0064-simulacao-molecular","status":"publish","type":"page","link":"https:\/\/www.ufrgs.br\/ppgeq\/eqp0064-simulacao-molecular\/","title":{"rendered":"EQP0064 \u2013 Simula\u00e7\u00e3o Molecular"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-page\" data-elementor-id=\"4525\" class=\"elementor elementor-4525\">\n\t\t\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-d12fc6f elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"d12fc6f\" data-element_type=\"section\" data-e-type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-1e3d62c\" data-id=\"1e3d62c\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-cd3f896 elementor-widget elementor-widget-text-editor\" data-id=\"cd3f896\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<h2><strong>DISCIPLINA<\/strong><\/h2><p>EQP0064 \u2013 Simula\u00e7\u00e3o Molecular<\/p><h2>\u00a0<\/h2><h2><strong>N\u00daMERO DE CR\u00c9DITOS<\/strong><\/h2><p>03<\/p><h2>\u00a0<\/h2><h2><strong>MINISTRANTE<\/strong><\/h2><ul><li>Prof Andr\u00e9 Rodrigues Muniz<\/li><\/ul><h2>\u00a0<\/h2><h2><strong>S\u00daMULA<\/strong><\/h2><p>Modelos at\u00f4micos, a equa\u00e7\u00e3o de Schr\u00f6dinger independente do tempo, a equa\u00e7\u00e3o de Schr\u00f6dinger dependente do tempo, a equa\u00e7\u00e3o de Dirac, m\u00e9todos para a obten\u00e7\u00e3o de solu\u00e7\u00f5es, mapeamento da nuvem eletr\u00f4nica e do potencial de campo autoconsistente, an\u00e1lise de complexos ativados e estruturas de resson\u00e2ncia, mecanismos de rea\u00e7\u00e3o, princ\u00edpios de cat\u00e1lise. \u00a0<\/p><h2>OBJETIVOS<\/h2><p>&#8211; Fornecer os fundamentos da Qu\u00edmica Qu\u00e2ntica (Mec\u00e2nica Qu\u00e2ntica aplicada a sistemas qu\u00edmicos);<\/p><p>&#8211; Utilizar modelos qu\u00e2nticos para a previs\u00e3o de mecanismos e produtos de rea\u00e7\u00f5es qu\u00edmicas;<\/p><p>&#8211; Estabelecer conex\u00f5es entre os resultados obtidos a partir dos modelos qu\u00e2nticos e os princ\u00edpios b\u00e1sicos da Qu\u00edmica Org\u00e2nica.<\/p><h2>\u00a0<\/h2><h2>CONTE\u00daDO PROGRAM\u00c1TICO<\/h2><p>1 &#8211; Modelos at\u00f4micos de Thomson, Bohr, Sommerfeld, Schr\u00f6dinger e Dirac \u2013 a evolu\u00e7\u00e3o conceitual dos modelos a partir de experimentos relativos \u00e0 intera\u00e7\u00e3o mat\u00e9ria-energia, mecanismos de espalhamento de f\u00f3tons em meios materiais (efeito fotoel\u00e9trico, espalhamento Compton e forma\u00e7\u00e3o de pares). \u00a0\u00a0<\/p><p>2 &#8211; Dedu\u00e7\u00e3o da equa\u00e7\u00e3o de Schr\u00f6dinger dependente do tempo a partir de balan\u00e7os de energia \u2013 o postulado de Schr\u00f6dinger e sua interpreta\u00e7\u00e3o geom\u00e9trica, separa\u00e7\u00e3o de vari\u00e1veis e obten\u00e7\u00e3o da equa\u00e7\u00e3o de Schr\u00f6dinger independente do tempo.<\/p><p>3 \u2013 Dedu\u00e7\u00e3o da equa\u00e7\u00e3o de Dirac a partir de balan\u00e7os de massa-energia &#8211; o spin como efeito relativista, a intera\u00e7\u00e3o spin-orbital, fun\u00e7\u00f5es de onda relativistas e sua interpreta\u00e7\u00e3o f\u00edsica.<\/p><p>4 \u2013 M\u00e9todos para a obten\u00e7\u00e3o de solu\u00e7\u00f5es exatas e aproximadas \u2013 princ\u00edpios variacionais, o m\u00e9todo LCAO-MO, escolha de bases de fun\u00e7\u00f5es, o potencial de campo autoconsistente e o m\u00e9todo de Hartree, formula\u00e7\u00f5es anal\u00edticas baseadas em simetrias de Lie e Transforma\u00e7\u00f5es de B\u00e4cklund.<\/p><p>5 \u2013 Mapeamento de altera\u00e7\u00f5es da nuvem eletr\u00f4nica ao longo do tempo para identifica\u00e7\u00e3o de mecanismos e produtos de rea\u00e7\u00e3o \u2013 interpreta\u00e7\u00e3o geom\u00e9trica da fun\u00e7\u00e3o de onda, a fun\u00e7\u00e3o densidade, forma\u00e7\u00e3o e rompimento de liga\u00e7\u00f5es,mudan\u00e7as de ordem em liga\u00e7\u00f5es, solu\u00e7\u00f5es formais e estruturas de resson\u00e2ncia.<\/p><p>6 \u2013 Conex\u00f5es entre a Qu\u00edmica Org\u00e2nica e a Mec\u00e2nica Qu\u00e2ntica \u2013 mecanismos cl\u00e1ssicos de rea\u00e7\u00e3o e sua interpreta\u00e7\u00e3o em termos de modelos qu\u00e2nticos, adi\u00e7\u00e3o eletrof\u00edlica e nucleof\u00edlica, substitui\u00e7\u00e3o nucleof\u00edlica e eletrof\u00edlica, rea\u00e7\u00f5es via radical livre, unifica\u00e7\u00e3o dos mecanismos cl\u00e1ssicos atrav\u00e9s da an\u00e1lise de simetrias e da Teoria Qualitativa do Orbital Molecular (QMOT), perturba\u00e7\u00f5es na fun\u00e7\u00e3o de onda e redu\u00e7\u00e3o da energia de ativa\u00e7\u00e3o em rea\u00e7\u00f5es qu\u00edmicas.<\/p><h2><strong>METODOLOGIA<\/strong><\/h2><p>Aulas te\u00f3ricas e trabalhos computacionais.<\/p><h2>\u00a0<\/h2><h2><strong>SISTEMA DE AVALIA\u00c7\u00c3O<\/strong><\/h2><p>Prova relativa aos t\u00f3picos 1, 2 e 3, valendo 50% da nota final<\/p><p>Prova relativa aos t\u00f3picos 4, 5 e 6, valendo 50% da nota final<\/p><h2>\u00a0<\/h2><h2><strong>BIBLIOGRAFIA RECOMENDADA<br \/><\/strong><\/h2><ul><li>Notas de aula.<\/li><li>Lowe, J. \u2013 Quantum Chemistry \u2013 McGraw-Hill, N. York (1978).<\/li><li>Ibragimov, N. \u2013 Lie Group Analysis of partial differential equations.- CRC Press, Boca Raton (1995).<\/li><\/ul>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<\/div>\n\t\t","protected":false},"excerpt":{"rendered":"DISCIPLINA EQP0064 \u2013 Simula\u00e7\u00e3o Molecular \u00a0 N\u00daMERO DE CR\u00c9DITOS 03 \u00a0 MINISTRANTE Prof Andr\u00e9 Rodrigues Muniz \u00a0 S\u00daMULA Modelos at\u00f4micos, a equa\u00e7\u00e3o de \n<a class=\"moretag\" href=\"https:\/\/www.ufrgs.br\/ppgeq\/eqp0064-simulacao-molecular\/\"> <br \/><\/a>","protected":false},"author":10,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"categories":[37],"tags":[],"class_list":["post-4525","page","type-page","status-publish","hentry","category-disciplinas"],"publishpress_future_workflow_manual_trigger":{"enabledWorkflows":[]},"_links":{"self":[{"href":"https:\/\/www.ufrgs.br\/ppgeq\/wp-json\/wp\/v2\/pages\/4525","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.ufrgs.br\/ppgeq\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.ufrgs.br\/ppgeq\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.ufrgs.br\/ppgeq\/wp-json\/wp\/v2\/users\/10"}],"replies":[{"embeddable":true,"href":"https:\/\/www.ufrgs.br\/ppgeq\/wp-json\/wp\/v2\/comments?post=4525"}],"version-history":[{"count":4,"href":"https:\/\/www.ufrgs.br\/ppgeq\/wp-json\/wp\/v2\/pages\/4525\/revisions"}],"predecessor-version":[{"id":4588,"href":"https:\/\/www.ufrgs.br\/ppgeq\/wp-json\/wp\/v2\/pages\/4525\/revisions\/4588"}],"wp:attachment":[{"href":"https:\/\/www.ufrgs.br\/ppgeq\/wp-json\/wp\/v2\/media?parent=4525"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ufrgs.br\/ppgeq\/wp-json\/wp\/v2\/categories?post=4525"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ufrgs.br\/ppgeq\/wp-json\/wp\/v2\/tags?post=4525"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}