Abstract
A new global potential energy surface (PES) for the ground state of the BH2 system was constructed using permutation invariant polynomial neural network. In ab initio calculation, the AVQZ basis set and multi-reference configuration interaction method was used. The topographic features of the new PES were discussed in detail. To further clarify the accuracy of PES, the dynamics studies of the B(2p2P) + H2 reaction were carried out using time-dependent wave packet method. The dynamics properties such as reaction probabilities, integral cross sections, differential cross sections (DCSs) and rate constants were reported. The DCSs indicated that the “complex-forming” reaction mechanism plays a dominant role at low collision energies and the forward abstraction mechanism dominates the reaction at high collision energies.
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