Quantum Dynamics Studies of the Li + Na2 (V = 0, j = 0) → Na + NaLi Reaction on a New Neural Network Potential Energy Surface.

ABSTRACT

The ultracold reaction offers a unique opportunity to elucidate the intricate microscopic mechanism of chemical reactions, and the Na2Li system serves as a pivotal reaction system in the investigation of ultracold reactions. In this work, a high-precision potential energy surface (PES) of the Na2Li system is constructed based on high-level ab initio energy points and the neural network (NN) method, and a proper asymptotic functional form is adopted for the long-range interaction, which is suitable for the study of cold or ultracold collisions. Based on the new NN PES, the dynamics of the Li + Na2 (v = 0, j = 0) → Na + NaLi reaction are studied in the collision energy range of 10-7 to 80 cm-1. In the high collision energy range of 8 to 80 cm-1, the dynamics of the reaction is studied using the time-dependent wave packet method and the statistical quantum mechanical (SQM) method. Comparing the results of the two methods, it is found that the SQM method provides a rough description of the product ro-vibrational state distribution but overestimates the integral cross-section values. With the decrease of collision energy, the reaction differential cross section gradually changes from forward-backward symmetric scattering to predominant forward scattering. In the low collision energy range from 10-7 to 8 cm-1, the SQM method is used to study the reaction dynamics, and the rate constant in the Wigner threshold region is estimated to be 2.87 × 10-10 cm3/s.