OH-(H2O) + CH3I --> CH3OH + I- + H2O SN2 Reaction
Following are animations of some representative trajectories showing different atomic-level mechanisms for the OH-(H2O) + CH3I --> CH3OH + I- + H2O SN2 reaction. Initial conditions include relative translational energy between OH- and CH3I, Erel; CH3I vibrational and rotational temperatures of Tv = 330 K and Tr = 130 K; and OH-(H2O) vibrational and rotational temperatures of Tvr = 100 K. The direct dynamics simulations were performed with the B97-1/ECP/d level of theory. The trajectories for the simulations were calculated with the VENUS chemical dynamics computer program interfaced with the NWChem electronic structure computer program. A 6th order symplectic algorithm with a 2.5 fs time step was used to integrate the trajectories. Reports of this research are given in Faraday Discussions Chemical Society 157, 41-57 (2012), Journal of Chemical Physics 142, 244308 (2015), and Zeitschrift für Physikalische Chemie 229, 1747-1763 (2015).