UNIVERSIDADE FEDERAL DE UBERL.ANDIA INSTITUTO DE QUIMICA DISCIPLINA: Quimica Quantica Prof. Dr. Eduardo de Faria franca 3’ Prova de Quimica Quiintica ~ Valor = 36,0 Pontos Prova — Tipo 1 — maximo de 6 alunos ALUNOS: 1 QUESTAO (VALOR = 4,0 Pontos) a) Qual a significado co da curva (V) ¢ das distaneias entre os ctitos na Figura 1? Figura 1 -Niveis de energia para o étomo de hidegeniv, b) A energia do dtomo de hidrogénio depende de quais niimeros quiinticos? ©) Calcule os valores permitidos de energia (E,) pars os dois primeiros mimeros quanticus 1 do dtomo de hidrogénio. d) Qual a relagdo de Ep para o dtomo de hidrogénio ¢ 0 E, para os atomos: He” e Li"? 2! QUESTAQ (VALOR ~ 5,0 Pontos) ‘Traduza ¢ discuta cada uma das siglas descritas no texto: A much cited announcement of Mulliken in his Nobel Prize lecture in 1966 was that of “the era of computing chemists, when hundreds if not thousands of chemists wil! go to the computing machines instead of the laboratory for increasingly many fecets of information is already at hand.” For this vision of molecular simulation being an integral part of both academic and ical research to become reality, a first requirement was the availability ofcomputers (0 process a farger amount of numerical operations. Furthermore. in the ease of quantum chemistry. also strategies that allow ¢ equation had be developed. for Ad (SCP) method. for an efficient approximate treatment of the Sehrodin insistent example, Huckel theory or the Hartree-Fock (HE) self: Although there are numerous earlier examples of semiempirical caleulations performed researchers in the chemical industry. it is rather clear that the application of quantum chemistey at a broader level started in the 1990s. In the very same years. density tunetional theory (DFT) emer ed as a more accurate alternative to HF at still moderate computational cost if compared to correlated ab initio methods like perturbation theory (e.g.. as devised by Moller and Plesset. like the popular second order approach MP2) or coupled cluster theory (e.2.. explicit single and double excitations plus perturbational triples, CCSD(T). In fact, DFT accounts for the majority of quantum chemical publications trom industry along with quantum chemical application papers trom academia, Also this trend is reflected in the fact that the Nebel Prize in 1998 was awarded to Pople for establishil quantum chemical methods in general and to Kohn for laying the foundations of DFT. Recently. also the Nobel Prize 2013 went t theoretical chemists. however. this time honoris much more application oriented achievements: Karplus. Warshel. and Levitt received the award for pioneesi work in the realistic description of complex systems, which in their case means multiscale modeling. combining quantum hemistry with forve field simulations as one approach 10 adklress biologic reactive systems Although such techniques are already applied in industrial research, it is expected that in the future these multiscale approaches will gain further importance due to their ability to accommodate the various len les of eelevant problems. 3. QUESTAO (VALOR = 2.0 Pontos) Qual a vantagem do metodo DFT frente aos demais métodes computacionais existentes” £ QUESTAQ (VALOR = 3.0 Pontos) De forma geral, como a Quimica Quantica pode ser usada na industria’? S{ QUESTAO (VALOR Os métodos QM/MM foram desenvalvides para estudar quais tipos sistemas 2.0 Pontos)&" QUESTAO (VALOR = Qual a estratggia de céleulo dos métodos QM/MM para caracterizar um sistema enzimatico? 0 Pontos) Come o sistema ¢ dividido ¢ eomo cade parte é tratada’? LQUESTAO (VALOR = 2.0 Pontos) dua! a flnalidude € utilizaram modelo de solvatagio conti 8" QUESTA {VALOR = eistio media na utili .0 Pontos) 30 do modelo continuo dielétrico para deserever a solubilidade ¥ QUESTAO (VALOR = 3.0 Pontos) De dois exemplos que relacione a estrutura eletroniea molecular (Quintica) de um sistema com sta propriedade macroscopiea. 10° QUESTAO (VALOR =2. Deo sigs Pontos} ado da frase: A central discipline of quantum chemical modeling in both ciemia and inidustey is to rationalize and predict the cousse of chemical reaction