dynamics of imidogen reaction with hydroxyl radical: a theoretical approach

Dynamics of imidogen reaction with hydroxyl radical over the lowest doublet potential energy surface was investigated at the cbs-qb3 level of theory using the two methods of quasi-classical trajectory (qct) and master equation calculations. the reaction probabilities and total classical reactive cross sections were calculated at the collisional energies of 10.5 to 157.5 kj mol−1. the major products of the title reaction were found to be hnoh, h2no, h(d) + hno(s) and h2o + n(d) at the studied collisional energy range. also, the results of both approaches indicated that the main product is h(d) and hno(s) at low temperatures, in good agreement with the literature. to calculate the total rate constant of the title reaction, the qct results were supplied to the collision theory. comparison of the rate constants obtained from the qct and master equation calculations with those reported by the available experimental and theoretical data exhibited good agreement between the two calculation methods and the experimental data over the temperature range of 300 to 1000 k.