This project will take most of the month of November to complete. The assignment is to perform quantum chemical calculations, tabulate your results comparing various approaches, and finally, compare your results to literature values. You are to prepare a brief presentation (10-15min) to the class on the date of the final exam.
Problem: Choose one of the following problems from Ratner and SchatzÕs Quantum Mechanics in Chemistry text. Each student is to pick a different problem. The description of each problem should give you enough guidance to work out a computational strategy. You should be able to complete all of the calculations using PCSpartan in the Chemistry Computer Lab. (Students wishing to do so, may use the gamess program on k2; however, be forewarned that the interface is not user friendly.)
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Problem
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Description |
Student |
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14.2 |
Structure and reactivity of NH2 molecule |
Chris Hamilton |
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14.6 |
Polarizibility of HF, HCl, Hl, and HBr |
Elissa Brentano |
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14.7 |
HOOH Molecule |
Gino Goodwin |
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14.8 |
H2OO Oxywater |
Ramiro Acevedo |
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14.9 |
Stability of Vinylidene, H2CC |
Colby W. Wendt |
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14.10 |
Water Dimer |
Jenny Lee |
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14.12 |
Singlet vs. triplet methylene |
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14.13 |
Ring rotation in biphenyl |
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You should tabulate your data in some meaningful way. Make plots of the molecule. Generate orbitals. Represent the data via bar-charts. Be creative.
Literature values: Use SciFinder or other literature search engine to find recent calculations or experiments on these systems.
Presentation: Doing science is more than simply obtaining results. You need to present them to your peers in a meaningful way. For the presentation, prepare a 5-6 page PowerPoint presentation of your studies. Discuss the physical problem, the calculations you performed, the results you obtained, and any comparison you make. Essentially, present the analysis described in the above problems to the class. BEFORE you present the data, send the presentation to Prof. Bittner (preferably by uploading to your account on K2) at least 3 days before the presentation. These will be converted to HTML and posted on the course web-page. Furthermore, for the presentation, IÕll have my lap-top computer available and the presentations pre-loaded.
Grading & Evaluation: Completing this assignment is a requirement to pass this course. You will be evaluated based upon the quality of the presentation that should reflect the time and effort you put in to doing the calculations.