首页|Quantum State-Resolved Nonadiabatic Dynamics of the H+NaF→Na+HF Reaction
Quantum State-Resolved Nonadiabatic Dynamics of the H+NaF→Na+HF Reaction
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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 poten-tial 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 con-tribute 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 & proves that the reaction follows a predominant direct reaction mechanism.
毛叶、陈航航、杨紫江、布仁巴雅尔、陈茂笃
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Key Laboratory of Materials Modification by Laser,Electron,and Ion Beams(Ministry of Education),School of Physics,Dalian University of Technology,Dalian 116024,China
School of Science,Shenyang University of Technology,Shenyang 110870,China
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