Quantum State-Resolved Nonadiabatic Dynamics of the H+NaF → Na+HF Reaction

• Published in: Chinese physics letters Vol. 41; no. 3; pp. 38201 - 38206
• Main Authors: Mao, Ye, Chen, Hanghang, Yang, Zijiang, Buren, Bayaer, Chen, Maodu
• Format: Journal Article
• Language: English
• Published: Chinese Physical Society and IOP Publishing Ltd 01.03.2024
• ISSN: 0256-307X; 1741-3540
• DOI: 10.1088/0256-307X/41/3/038201

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.