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

The Journal of Chemical Physics
Yohann ScribanoBill Poirier

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.

References

Jan 1, 1996·Physical Review. a·R CôtéA Dalgarno
Sep 9, 2004·The Journal of Chemical Physics·Millard H AlexanderDavid E Manolopoulos
Oct 13, 2006·The Journal of Chemical Physics·Wenfang Hu, George C Schatz
Jan 28, 2012·The Journal of Chemical Physics·Jeremy Schiff, Bill Poirier

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Citations

Dec 30, 2020·The Journal of Physical Chemistry. a·Tsung-Yen LeeChia-Chun Chou

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