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February 12, 2026The Journal of Chemical Physics

Dynamics studies for the C(3P) + H2 reaction: Based on new global diabatic potential energy surfaces

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Authors

YZYong ZhangHCHanwen ChangWLWentao Li

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Overview

Investigates nonadiabatic dynamics in the C(3P) + H2 reaction, indicating significant effects of nonadiabatic interactions.

Key Points

  • This research aims to explore the impact of nonadiabatic effects on the dynamics of the C(3P) + H2 reaction using newly constructed diabatic potential energy surfaces.
  • Constructed diabatic potential energy surfaces using a neural network approach
  • Performed ab initio calculations at the MRCI-F12 level with the AVQZ basis set
  • Investigated dynamics using time-dependent wave packet method
  • Compared adiabatic and nonadiabatic results to assess the role of nonadiabatic effects
  • New diabatic PESs accurately reproduce nonadiabatic processes between electronic states
  • Adiabatic calculations underestimate reaction dynamics due to neglect of nonadiabatic effects
  • Nonadiabatic effects are critical and significantly alter the reaction outcomes

Cite This Study

Zhang et al. (2026) studied this question.

synapsesocial.com/papers/698d6eca5be6419ac0d54a6bhttps://doi.org/10.1063/5.0314304
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