A Neural Network Potential Energy Surface and Quantum Dynamics Study of Ca(1S) + H2(v0 = 0, j0 = 0) → CaH + H Reaction
Hanghang Chen,
Ye Mao,
Zijiang Yang
et al.
Abstract:The reactive collision between Ca and H 2 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 2 is developed by combining 11365 high-level ab initio points and permutation invariant polynomial neural network method. Based … Show more
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