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. Author manuscript; available in PMC: 2020 Apr 18.
Published in final edited form as: J Phys Chem Lett. 2019 Apr 4;10(8):1900–1907. doi: 10.1021/acs.jpclett.9b00555

Figure 3.

Figure 3

Evolution of the vector R, between the centers-of-mass of reactants using the centroid for a RPMD trajectory at 100 K with initial impact parameter btrap=13 bohr (left panels), and at 20 K with btrap= 26 bohr (right panels). In the upper right panels, the evolution of the angles between R and rOH and rCO and rOH are displayed for a short period of time. The angle ϕR = arctan (Rx/Rz) represents the end-over-end rotation of OH with respect to H2CO. Similar roaming patterns are found for the OH + methanol case.