Gray, Stephen K.
M.S. (Master of Science)
Department of Chemistry
The purpose of this work is to study the fragmentation process of ArCl₂ complex by applying the time evolution of wave packets method developed by Gray and Wozny to the ArCl₂ system. A suitable potential surface is developed for carrying out the calculations of the dynamics of the ArCl₂ complex, and several initial excited vibrational states, v = 7, 11, and 12, have been considered. The calculations are well converged and are in reasonable agreement with the experimental results. The resonance energies are in the range of 178.0 ± 0.4 cm⁻¹, while the experimental values are 178.0 ± 1.0 cm⁻¹. The lifetime for the v = 11 initial excitation is 113 ± 10 ps., while the lifetime determined from experiment is 85 ± 10 ps.. The major features of the product distributions of the experimental spectrum are also reproduced by the theoretical results. Suggestions are made to explain an abnormal trend in lifetimes observed in the theoretical model.
Wei, Xiaolin, "Dynamics of the Van der Waals complex ArCl₂" (1990). Graduate Research Theses & Dissertations. 2678.
Northern Illinois University
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