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Chemistry 3730 Fall 2000 Final Examination

Aids allowed: HyperChem, Maple, calculator

All answers are to be written in the exam booklets provided. For questions answered with Maple's assistance, give details of the calculations in proper mathematical form (not in Maple notation). For questions involving HyperChem, write down any details necessary to reproduce your computations which are not explicitly given in the question. In questions in which you have a choice of computational procedures, part of the mark may be assigned for the use of appropriate methods. In general, computer-assisted solutions may be graded both for correctness of the result and for providing good (complete but brief) explanations of the procedures used. You may assume that the reader knows how to use the programs so that you need not give a ``click-by-click'' account of your interaction with the software. For example, if you perform a HyperChem computation on a certain molecule, you need not say that you started by building the molecule. You couldn't have gotten very far otherwise. On the other hand, it may be worth noting that you optimized the geometry (if you did so) since this is an actual computational step.

While none of the questions are necessarily CPU-intensive, it is possible to choose examples in question 1 which will require significant computation times. Obviously, you should try to avoid this, but just in case you accidentally do choose computationally difficult examples, you might want to start with this question.



 
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Marc Roussel
2000-12-12