2024•Physical Chemistry Chemical PhysicsOpen access

Dynamics studies for the multi-well and multi-channel reaction of OH with C 2 H 2 on a full-dimensional global potential energy surface

Shuwen Zhang, Qixin Chen, Lidong Zhang, Jun Li, Xixi Hu, Daiqian Xie

Abstract

Full-dimensional PES for the C 2 H 2 + OH reaction has been developed at the UCCSD(T)-F12b/cc-pVTZ-F12 level, and quasi-classical trajectory calculations from 298 to 3000 K were performed to obtain dynamics information for this multi-channel reaction.

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Key concepts: Dynamics (music), Potential energy surface, Potential energy, Energy (signal processing), Reaction dynamics, Chemistry, Chemical physics, Physics