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State-Specific Dynamic Study of the Exchange and Dissociation Reaction for O(3P) and O2(\({}^{3}\Sigma _{g}^{ - }\)) Collision by Quasi-Classical Trajectory

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Abstract

Present work studies the dynamical properties of the O + O2 collision by the quasi-classical trajectory method on the double many-body expansion potential energy surface. Our study includes both the exchange and dissociation reactions. For different rovibrational levels of O2, the integral cross-sections (ICSs) distributions of both channels as a function of translational energy were obtained in a range of collision energy from 0.1 to 30 eV, and the dissociation rate was calculated in the temperature range of 1000–20 000 K. Appreciable differences are found for the excitation functions between the two channels as expected for the dissociation with no barrier and exchange having a small barrier. The initial collision energy and vibrational excitation both play an enormous role in the ICSs for both channels, while the rotational excitation of the reagent has a weak effect on it. The results show that vibrationally excited states have some contribution to the dissociation rate.

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ACKNOWLEDGMENTS

We acknowledge the financial support from the National Natural Science Foundation of China (grant nos. 11774248, 11974253).

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  1. Institute of Atomic and Molecular Physics, Sichuan University, 610065, Chengdu, China

    Ting Zhang, Yuping Lu & Xinlu Cheng

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  1. Ting Zhang
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  2. Yuping Lu
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  3. Xinlu Cheng
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Correspondence to Xinlu Cheng.

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Zhang, T., Lu, Y. & Cheng, X. State-Specific Dynamic Study of the Exchange and Dissociation Reaction for O(3P) and O2(\({}^{3}\Sigma _{g}^{ - }\)) Collision by Quasi-Classical Trajectory. Russ. J. Phys. Chem. 96, 876–883 (2022). https://doi.org/10.1134/S0036024422040331

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