A Neural Network Potential Energy Surface and Quantum Dynamics Study of Ca(S) + H( = 0, = 0) → CaH + H Reaction

Overview

Journal ACS Omega

Publisher American Chemical Society

Specialty Chemistry

Date 2024 Jul 22

PMID 39035896

Authors

Hanghang Chen

Ye Mao

Zijiang Yang

Maodu Chen

Affiliations

Soon will be listed here.

Abstract

The reactive collision between Ca and H molecules has attracted great interest experimentally due to the key role of the product CaH molecule in the field of astrophysics and cold molecules. However, quantum dynamics calculations for this system have not been reported due to the lack of a global potential energy surface (PES). Herein, a globally accurate PES of the ground-state CaH is developed by combining 11365 high-level ab initio points and permutation invariant polynomial neural network method. Based on the newly constructed PES, the state-to-state quantum dynamics calculations for the Ca(S) + H ( = 0, = 0) → CaH + H reaction are carried out using the time-dependent wave packet method. The dynamic results reveal that the reaction follows the complex-forming mechanism near the reactive threshold, whereas both the indirect insertion mechanism and direct abstraction mechanism have effects at higher collision energies. The newly constructed PES can be used to further study the influence of isotope substitution, rovibrational excitation, and spatial orientation of reactant molecules on reaction dynamics.

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