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Impact of Geometric Phase on Dynamics of Complex-Forming Reactions: H + O2 → OH + O
Junyan Wang1, Changjian Xie2, Xixi Hu3,4
1Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, Jiangsu 210023, China.
Abstract:
Reaction dynamics on the ground electronic state might be significantly influenced by conical intersections (CIs) via the geometric phase (GP), as demonstrated for activated reactions (i.e., the H + H2 exchange reaction). However, there have been few investigations of GP effects in complex-forming reactions. Here, we report a full quantum dynamical study of an important reaction in combustion (H + O2 → OH + O), which serves as a proving ground for studying GP effects therein. The results reveal significant differences in reaction probabilities and differential cross sections (DCSs) obtained with and without GP, underscoring its strong impact. However, the GP effects are less pronounced for the reaction integral cross sections, apparently due to the integral of the DCS over the scattering angle. Further analysis indicated that the cross section has roughly the same contributions from the two topologically distinct paths around the CI, namely, the direct and looping paths.
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