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Communication: Adiabatic quantum trajectory capture for cold and ultra-cold chemical reactions

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Scribano, Y., Parlant, G., & Poirier, B. (2018). Communication: Adiabatic quantum trajectory capture for cold and ultra-cold chemical reactions. The Journal of Chemical Physics, 149(2): 021101. doi:10.1063/1.5041091.


Cite as: http://hdl.handle.net/21.11116/0000-0001-F08E-0
Abstract
The Langevin capture model is often used to describe barrierless reactive collisions. At very low temperatures, quantum effects may alter this simple capture image and dramatically affect the reaction probability. In this paper, we use the trajectory-ensemble reformulation of quantum mechanics, as recently proposed by one of the authors (Poirier) to compute adiabatic-channel capture probabilities and cross-sections for the highly exothermic reaction Li + CaH(v = 0, j = 0) -> LiH + Ca, at low and ultra-low temperatures. Each captured quantum trajectory takes full account of tunneling and quantum reflection along the radial collision coordinate. Our approach is found to be very fast and accurate, down to extremely low temperatures. Moreover, it provides an intuitive and practical procedure for determining the capture distance (i.e., where the capture probability is evaluated), which would otherwise be arbitrary. Published by AIP Publishing.