{"id":2634,"date":"2017-11-22T11:53:52","date_gmt":"2017-11-22T14:53:52","guid":{"rendered":"http:\/\/cursos.ufrrj.br\/posgraduacao\/ppgq\/?page_id=2634"},"modified":"2017-11-22T11:53:52","modified_gmt":"2017-11-22T14:53:52","slug":"ic-1356","status":"publish","type":"page","link":"https:\/\/cursos.ufrrj.br\/posgraduacao\/ppgq\/atividades-disciplinares\/ic-1356\/","title":{"rendered":"IC-1356 \u2013 Teoria das Rea\u00e7\u00f5es Unimoleculares"},"content":{"rendered":"

4 cr\u00e9ditos- 60 horas te\u00f3ricas<\/strong><\/p>\n

 <\/p>\n

OBJETIVOS<\/strong>:<\/p>\n

Apresentar e discutir as teorias estat\u00edsticas e metodologias para o estudo de rea\u00e7\u00f5es unimolculares.<\/p>\n

 <\/p>\n

EMENTA<\/strong>:<\/p>\n

Teoria do Estado de Transi\u00e7\u00e3o Variacional Can\u00f4nico e Microcan\u00f4nico. Modelos de Rea\u00e7\u00f5es Unimoleculares. Modelo RRKM e Din\u00e2mica de Rea\u00e7\u00f5es Unimoleculares. Modelo RRKM Variacional. Integra\u00e7\u00e3o dos Coeficientes de Velocidade Microcan\u00f4nicos. Depend\u00eancia dos Coeficientes de velocidade com a press\u00e3o.<\/p>\n

 <\/p>\n

CONTE\u00daDO PROGRAM\u00c1TICO:<\/strong><\/p>\n

Teoria de Estado de Transi\u00e7\u00e3o<\/em>
\n1.1\u00a0\u00a0 Superf\u00edcies de Energia Potencial<\/p>\n

1.2\u00a0\u00a0 Movimento Nuclear na Superf\u00edcie de Energia Potencial<\/p>\n

1.3\u00a0\u00a0 Deriva\u00e7\u00e3o din\u00e2mica da Teoria de Estado de Transi\u00e7\u00e3o<\/p>\n

1.4\u00a0\u00a0 Interpreta\u00e7\u00e3o Termodin\u00e2mica da Teoria de Estado de Transi\u00e7\u00e3o<\/p>\n

1.5\u00a0\u00a0 M\u00e9todo Variacional<\/p>\n

1.6\u00a0\u00a0 Teoria do Estado de Transi\u00e7\u00e3o Variacional Can\u00f4nico e Microcan\u00f4nico<\/p>\n

 <\/p>\n

Rea\u00e7\u00f5es Unimoleculares<\/em>
\n2.1\u00a0\u00a0 Modelo de Lindemann-Hinshelwood.<\/p>\n

2.2\u00a0\u00a0 Generaliza\u00e7\u00e3o do Modelo de Lindemann-Hinshelwood.<\/p>\n

2.3\u00a0\u00a0 Modelos Cin\u00e9ticos envolvendo Coeficientes de Velocidade Microcan\u00f4nicos<\/p>\n

2.4\u00a0\u00a0 Redistribui\u00e7\u00e3o Interna da Energia e Din\u00e2mica de Rea\u00e7\u00f5es Qu\u00edmicas<\/p>\n

 <\/p>\n

Coeficientes de Velocidade RRKM<\/em>
\n3.1\u00a0\u00a0 Modelo RRKM \u2013 Conceitos Fundamentais.<\/p>\n

3.2\u00a0\u00a0 Coeficientes de Velocidade RRKM, k(E).<\/p>\n

3.3\u00a0\u00a0 Inclus\u00e3o do Momento Angular e C\u00e1lculos de Coeficientes de Velocidade k(E,J) e k(E,J,K).<\/p>\n

3.4\u00a0\u00a0 T\u00e9cnicas Computacionais para a determina\u00e7\u00e3o de Soma e Densidade de Estados.<\/p>\n

3.5\u00a0\u00a0 Integra\u00e7\u00e3o de k(E) e c\u00e1lculos de kuni\u00b5(T)<\/p>\n

3.6\u00a0\u00a0 C\u00e1lculos Variacionais<\/p>\n

3.7\u00a0\u00a0 Efeitos Qu\u00e2nticos<\/p>\n

3.8\u00a0\u00a0 Coeficientes de Velocidade no Limite de Alta Press\u00e3o para Dissocia\u00e7\u00f5es e Recombina\u00e7\u00f5es<\/p>\n

 <\/p>\n

Implementa\u00e7\u00e3o de Teorias Estat\u00edsticas<\/em>
\n4.1\u00a0\u00a0 C\u00e1lculo RRKM.<\/p>\n

4.2\u00a0\u00a0 C\u00e1lculo RRKM variacional.<\/p>\n

4.3\u00a0\u00a0 C\u00e1lculos de kuni\u00b5(T) e a compara\u00e7\u00e3o com kCVT(T)<\/p>\n

4.4\u00a0\u00a0 C\u00e1lculos de kuni\u00b5(T) e krec\u00b5(T)<\/p>\n

 <\/p>\n

Transfer\u00eancia de Energia e Equa\u00e7\u00e3o Master<\/em>
\n5.1\u00a0\u00a0 Velocidade de Transfer\u00eancia de Energia<\/p>\n

5.2\u00a0\u00a0 Curvas de fall-off<\/p>\n

5.3\u00a0\u00a0 Modelos Aproximados para Transfer\u00eancia de Energia por colis\u00f5es (exponencial, random walk, colis\u00f5es fortes e modelo erg\u00f3dico)<\/p>\n

5.4\u00a0\u00a0 Equa\u00e7\u00e3o m\u00e1ster \u2013 solu\u00e7\u00f5es num\u00e9ricas e solu\u00e7\u00f5es anal\u00edticas aproximadas<\/p>\n

 <\/p>\n

METODOLOGIA<\/strong>:<\/p>\n

Aulas expositivas, com recursos did\u00e1ticos diversos (quadro\/giz, data show, multim\u00eddia e computadores). Os alunos ser\u00e3o avaliados com semin\u00e1rios individuais e trabalhos individuais ou em grupos. Provas individuais poder\u00e3o ser aplicadas.<\/p>\n

 <\/p>\n

BIBLIOGRAFIA<\/strong>:<\/p>\n

B\u00c1SICA<\/strong>:<\/p>\n

Gilbert, R.G.; Smith, S.C. Theory of Unimolecular and Recombination Reactions. Oxford: Blackwell Scientific Publications, 1990.<\/p>\n

Baer, T.; Hase, W.L. Unimolecular Reaction Dynamics: Theory and Experiments. New York: Oxford University Press, Inc., 1996<\/p>\n

COMPLEMENTAR<\/strong>:<\/p>\n

Arnaut, L.; Formosinho, S.; Burrows, H. Chemical Kinetics. From Molecular Structure to Chemical Reactivity. Elsevier, 2007.<\/p>\n

Steinfeld, J.I.; Francisco, J.S.; Hase, W.L. Chemical Kinetics and Dynamics. Prentice Hall, 2nd Ed., 1988.<\/p>\n

PERI\u00d3DICOS CIENT\u00cdFICOS E OUTROS:<\/strong><\/p>\n

Dever\u00e3o ser consultados artigos cient\u00edficos publicados em peri\u00f3dicos como:<\/p>\n

Journal of Physical Chemistry A<\/p>\n

Journal of Chemical Physics<\/p>\n

Physical Chemistry Chemical Physics<\/p>\n

ChemPhysChem<\/p>\n

Journal of Physical Chemistry Letters<\/p>\n

Journal of Chemical Theory and Computation<\/p>\n

International Journal of Chemical Kinetics<\/p>\n

International Journal of Quantum Chemistry<\/p>\n

e outros peri\u00f3dicos de alto impacto e dedicados a divulga\u00e7\u00e3o de trabalhos cient\u00edficos relacionados ao tema da disciplina.<\/p>\n","protected":false},"excerpt":{"rendered":"

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