The state-to-state dynamics of the N + NH(3Σ−) → N2(X1 Σg +) + H reaction: based on a new global potential energy surface

Abstract

A new global potential energy surface (PES) of the ground state of the HN2 system is built using the neural network method. The aug-cc-pVQZ basis set for the H atom, cc-pwCVQZ basis set for the N atom and multi-reference configuration interaction method are employed in the ab initio calculations. The topographic features of the PES are discussed and compared with available theoretical studies. In addition, the initial state (v 0 = 0, j 0 = 0) dynamic studies of the N + NH(3Σ−) → N2(X1 ) + H reaction are performed using a time-dependent wave packet method, based on the newly constructed PES. The dynamics properties, such as reaction probabilities, integral cross-sections, differential cross-sections, the rovibrational state distribution of product and rate constants, are calculated at the state-to-state level of theory and compared with available theoretical and experimental results. The differential cross-section indicates that the forward abstraction mechanism dominates the reaction with the increase of collision energy. Highlights A new global potential energy surface of the ground state of the HN2 system was constructed using the neural network method. Quantum state-resolved dynamical calculations for the N + NH(3Σ−)(v 0 = 0, j 0 = 0) → N2(X1 ) + H reaction were carried out using a time-dependent wave packet method based on the newly constructed potential energy surface. Some meaningful dynamic properties were reported and compared with available theoretical and experimental data.