AI Article Synopsis
- A high-precision global potential energy surface (PES) for the sodium (Na) system is developed using advanced calculations and a specific neural network method, achieving a low root-mean-square error of 2.88 cm.
- The study analyzes the quantum dynamics of a specific Na reaction using the time-dependent wave packet method on this new PES.
- Results reveal complex energy-transfer mechanisms during collisions and indicate that the formation of complexes is significant, with the calculated lifetime of the Na complex being around 3.9 nanoseconds based on theoretical modeling.
Article Abstract
A high-precision global potential energy surface (PES) is constructed for the Na system based on high-level calculations and the fundamental invariant neural network (FI-NN) method. The root-mean-square error (RMSE) of the PES is 2.88 cm. The state-resolved quantum dynamics of the ground-state Na + Na ( = 0, = 0) → Na (', ') + 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 Na complex is approximately 3.9 ns.
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| http://dx.doi.org/10.1021/acs.jpca.4c05712 | DOI Listing |
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