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The hydrogen transfer reaction in the reaction of HOSO + NO2 with and without H2O have been investigated using multicomponent quantum‐mechanics method, which can directly take nuclear quantum effect (NQE) of light nuclei into account. For the case of the reaction without H2O, our calculation reveals that the reaction leading to trans‐HONO is preferred. For the reaction with H2O, water‐non‐mediated and water‐mediated (hydrogen‐relay) hydrogen transfer mechanism are investigated. The NQE of hydrogen nucleus lowers the relative energy of the stationary point structures and reduces the activation barrier of the reactions. The largest stabilization is found in the transition state structure of the hydrogen‐relay type reaction. H/D isotope effects for the reactions are also analyzed. In particular, H/D isotope effect on the activation barrier is analyzed in detail with the aid of the active strain model.

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