Abstract
The H + NaF reaction is investigated at the quantum state-resolved level using the time-dependent wave-packet method based on a set of accurate diabatic potential energy surfaces. Oscillatory structures in the total reaction probability indicate the presence of the short-lived intermediate complex, attributed to a shallow potential well and exothermicity. Ro-vibrational state-resolved integral cross sections reveal the inverted population distributions of the product. The HF product favors an angular distribution in the forward hemisphere of 30°–60° within the collision energy range from the threshold to 0.50 eV, which is related to the nonlinear approach of the H atom to the NaF molecule. Quantum generalized deflection functions show that the low-J partial waves contribute primarily to the backward scattering, while the high-J partial waves govern the forward scattering. The correlation between the partial wave J and the scattering angle ϑ proves that the reaction follows a predominant direct reaction mechanism.
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