A Global Fundamental Invariants Neural Networks Potential Energy Surface and Dynamics Study of the H+HCN Reaction

Abstract

A global potential energy surface (PES) for the H+HCN reaction has been constructed using the fundamental invariants neural networks (FI-NN) fitting method, based on 38662 ab initio energy points calculated at the UCCSD(T)-F12a/AVTZ theoretical level. The PES not only covers the well-studied abstract channel, but also accurately describes the stationary points and reaction pathways of the exchange channel, achieving an overall root-mean-square error (RMSE) of 2.85 meV. Total integral cross sections of both channels were computed, and the branching ratios of HCN and HNC product isomers were also analyzed, with HNC further distinguished by its formation through three different pathways.

Keywords

Potential energy surface (PES) / Complex-forming reaction / Integral cross sections (ICS)

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RIGHTS & PERMISSIONS

Jilin University, The Editorial Department of Chemical Research in Chinese Universities and Springer-Verlag GmbH