Browsing 2022 MU Theses - Freely available online by Title "Mixed quantum-classical simulations of intersystem crossing in the exit channel and vibrational adaptive sampling configuration interaction"
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Mixed quantum-classical simulations of intersystem crossing in the exit channel and vibrational adaptive sampling configuration interaction
(University of Missouri--Columbia, 2022)A computational study using mixed quantum-classical surface hopping simulations was performed for the reaction of O(3P) with dimethylamine and trimethylamine. These reactions produce an OH radical and while the OH radical ...