Collision reaction, nonreactive trajectories

Prior to 1976 there had been several quantum scattering calculations on nonreactive molecular collisions [1] and on chemical reactions constrained to move in one dimension [2]. In addition there had been many classical trajectory calculations on chemical reactions in three dimensions [3] and a small number of quantum scattering calculations that modeled the three-dimensional... [Pg.168]

An atomic-molecular level view of reaction rates draws on the analysis of collision probability, distribution of orientations in collision events, competition with nonreactive scattering, and so on. In principle, computer simulations offer a means of predicting reaction rates by following, and averaging over, a laige nmnber of trajectories of the reactant particles, with the initial conditions of the set of trajectories chosen to match properties of a macroscopic... [Pg.132]