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Final_Guide_10 - e The Eyring equation f Quantum mechanical...

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Final Preparation Guide (Chem 111, Fall 2010) The final will test your knowledge and understanding of all the topics and techniques that we have covered in this class. Your three recommended study sources are the textbook(s), the posted tutorials, and the notes that you took in the class. Some of the posted tutorials were used as my lecture notes and I expect that you know all the background material presented there. Others demonstrated how to solve kinetics problems with Mathematica ; you do not need to know the mathematical details of these solutions by heart. Below is a list of important topics that we have covered since the second midterm. Please consult Midterm Guides for other important topics that you should know. 1) Transition state theory a. The potential energy surface and the reaction path b. Mathematical properties of minima and saddle points c. Basic assumptions and principles of transition state theory d. The properties of the molecular partition function
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Unformatted text preview: e. The Eyring equation f. Quantum mechanical determination of transition state structures g. Quantum mechanical determination of activation free energies The Final has two parts. The first in-class part is similar to the in-class part of your midterm exams. The main difference is that your answers to questions are worth a lot more on the final than they were on the midterms. Also, the final has a larger fraction of multiple-choice and true-false type questions. The second, take-home part has one question: 1) Calculate the rate constant for the unimolecular process that consists of internal rotation around the amide bond in N , N-dimethylformamide (at room temperature) using quantum mechanical HF/6-31G(d) model. Compare your result with one published value from the literature; provide the reference you used. Outline the process you took to obtain the rate constant, and show the key calculations. (20 points)...
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