Reactions involving the formation and transformation of H3+

Abstract

The statistical mechanism of the H$_2$ + H$_3^+$ exchange reaction is addressed by extending the statistical approach of Park and Light[1]. Tntuhis is done performing quassiclassical trajectories, including an approximate method to account for the zero point energy[2], to calculate the identity/hop/exchange probabilities are used to modify the so called scrambling matrix, using a nine-dimensionpotential energy surface[3]. This allows to describe the transition between full scrambling statistical behavior, characteristic at low temperatures, and a more direct hop mechanism at higher temperatures. Comparison with recent experimental results[4] will be also discussed.

A model for the coupled potential energy surfaces represented on Triatomic-in-molecules formalism is presented for the H$_2$ + H$_2^+$ $\rightarrow$ H$_3^+$ + H reaction. The analytic non-adiabatic matrix elements among them are presented, as an extension of the description made for the ground electronic state[5]. On the ground electronic state QCT calculations for this reaction are presented for several isotopologues and the results compared with experimental results[6]. The role of non-adiabatic transitions as a function of collision energy and vibrational excitation of the H$_2+$ reagents is also simulated using the surface hopping with fewest switches[7]