A Full-Dimensional Potential Energy Surface and Dynamics of the Multichannel Reaction between H and HO2.

Abstract

In addition to its vital significance in combustion and atmospheric chemistry, the reaction between H' and HO2 on the ground triplet state represents a prototype with multiple product channels, including H2 + O2, OH + OH, O + H2O, and H + H'O2. In this work, a full-dimensional accurate potential energy surface (PES) for the title reaction was developed to provide reliable descriptions for all dynamically relevant regions. Using this PES, we adopted the quasi-classical trajectory approach to study the corresponding reaction dynamics, including the reactivity of each product channel and the associated product branching ratio, the product energy distributions, product angular distributions, and associated microscopic mechanisms. For representing distributions of the product energies, such as product translational energy as well as product rotational and vibrational energies, both the traditional histogram and the kernel density estimation (KDE) methods were used and compared. It seems that the features of the resulting distributions in this work are very similar to each other among different methods. The KDE method is suggested for statistics, particularly for those populations with small oscillations in the histogram plot.