Chemical Dynamics Simulations of Atomic-Level Mechanisms for Organic and Bioorganic Reactions. Comparison with Experiment

January 23, 2015

William Hase

In direct dynamics simulations, quantum chemistry methods are coupled with classical trajectory chemical dynamics to simulate chemical reactions at the atomic level.  This is a generally applicable approach for studying the dynamics of chemical reactions. The simulations give the atomic-level mechanisms for chemical reactions, and also give reaction attributes such as the rate constant and the manner in which the available energy is partitioned to the reaction products. In this seminar direct dynamics simulations for the F- + CH3OOH, SN2, and pimaradienyl cation rearrangement reactions will be discussed.