High-dimensional quantum dynamics theoretical studies of polyatomic molecules are extremely challenging due to the exponential scaling of the required basis set size with system dimensionality. Here, we report a novel C3v model for treating CZ3-type molecules, which can be widely applied to polyatomic reactions involving methane-like species. By substantially reducing the angular momentum coupling basis functions, this model effectively decreases both the number of basis functions and the computational time for quantum dynamics simulations. The results for OH + CHD3 reactions demonstrate the reliability and applicability of the method. They also confirm the applicability of the Polanyi rules to this reaction. This study extends the boundaries of quantum dynamics investigations on elementary reactions and provides critical insights for developing precise quantum and classical theories capable of treating reactions with even more atoms.
Zhang et al. (Sat,) studied this question.