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Study on Quantum Dynamics of the Na + Na2 Exchanged Reaction and Lifetime Prediction of Na3 Complex Based on the
Jiapeng Zhang1, Bayaer Buren2, Yongqing Li1
1Department of Physics, Liaoning University, Shenyang 110036, China.
Abstract:
A high-precision global potential energy surface (PES) is constructed for the Na3 system based on high-level ab initio calculations and the fundamental invariant neural network (FI-NN) method. The root-mean-square error (RMSE) of the PES is 2.88 cm-1. The state-resolved quantum dynamics of the ground-state Na + Na2 (v = 0, j = 0) → Na2 (v', j') + Na reaction is studied using the time-dependent wave packet (TDWP) method on the new PES. Analysis of the relevant integral cross sections revealed a complicated energy-transfer mechanism during collisions. Similarly, the characteristics of the differential cross sections indicate that the complex-forming mechanism plays a dominant role in the reaction, providing conditions for a comprehensive exploration of the lifetimes of the complexes. Based on the Rice-Ramsperger-Kassel-Marcus (RRKM) theory, the calculated lifetime of the Na3 complex is approximately 3.9 ns.
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