English (United States)
Although quantum mechanics is the most accurate descriptor of nature at molecular length scales, sophisticated quantum calculations are still infeasible for complex systems. As a result, there is a demand for methods of classical calculation that are able to accurately simulate systems with quantum features. In this study, we examine modifications to the quasiclassical trajectory method (QCT) on the Li2 + Ne inelastic scattering system. More specifically, we examine the effects of binning, the process of discretizing the continuous distribution of final classical actions in order to calculate collision cross sections for rovibrational transitions. In order to undertake this, we calculate collision cross sections using the QCT with a variety of different binning methods. We examine the efficacy of these binning methods through comparing the QCT results with quantum mechanical results, and through testing the QCT for time reversal symmetry.
Roth, Christopher Robert, "Quasi Classical Trajectory Binning: A Systematic Study of the Effect of Binning on Li2 Ne Scattering" (2015). Honors Theses - All. 1353.
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