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. Author manuscript; available in PMC: 2020 Jul 18.
Published in final edited form as: ACS Earth Space Chem. 2019 May 14;3(7):1158–1169. doi: 10.1021/acsearthspacechem.9b00051

Figure 6.

Figure 6

Evolution of the vector R, between the centers-of-mass of reactants using the centroid for a RPMD trajectory at 50 K (left panels) for the CH3OH +OH reaction. 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 CH3OH. The angle γ is the torsion angle of CH3OH corresponding to one of the H atoms with respect to the COH group.