Reaction Dynamics of the H + HeH⁺ → He + H₂ ⁺ System.

ABSTRACT: The reaction dynamics for the H + HeH⁺ → He + H₂ ⁺ reaction in its electronic ground state is investigated using two different representations of the potential energy surface (PES). The first uses a combined kernel and neural network representation of UCCSD-(T) reference data whereas the second is a corrected PES (cR-PES) that eliminates an artificial barrier in the entrance channel appearing in its initial expansion based on full configuration interaction reference data. Despite the differences between the two PESs, both yield k _v=0,j=0 ≈ 2 × 10^-9 cm³/molecule/s at T = 10 K which is consistent with a T-independent Langevin rate k _L = 2.1 × 10^-9 cm³/m

SUBMITTER: Upadhyay M 

PROVIDER: S-EPMC12648427 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature