TRAJECTORY STUDIES OF OH VIBRATIONAL-EXCITATION PROPENSITIES IN THE REACTION OF O(D-1) WITH H-2

The reaction of excited oxygen atoms with hydrogen molecules has been explored using classical trajectory methods, with particular emphasis on those features of the dynamics responsible for the OH vibrational distribution. Plots of final OH vibrational action vs initial H2 phase are analyzed. A Monte Carlo ensemble of 6300 trajectories is also studied. Two methods are used to classify trajectories: (1) the amount of exponential separation of nearby trajectories and (2) the number of minimum bond length exchanges during the course of the trajectory. Trajectories which undergo different numbers of minimum exchanges are found to have markedly different propensities for producing OH in a given vibrational state. Direct insertions are found to play an important role in the reaction; two very direct types of trajectories are identified, one preferentially populating OH in v = 0; the other leading to highly vibrationally excited OH (v = 4 or 5). Slightly less direct trajectories are found to result preferentially in moderately excited OH (v = 2). The disposition of energy in OH vibration is found to be highly correlated with the manner in which the complex dissociates; the most important patterns of dissociation are identified and described. © 1990 American Institute of Physics.