State-to-state integral cross sections and rate constants for the N+(3P)+HD→NH+/ND++D/H reaction: Accurate quantum dynamics studies

Abstract

The reactive collisions of nitrogen ion with hydrogen and its isotopic variations have great significance in the field of astrophysics. Herein, the state-to-state quantum time-dependent wave packet calculations of N+(3P) + HD → NH+/ND+ + D/H reaction are carried out based on the recently developed potential energy surface [Phys. Chem. Chem. Phys. 21 22203 (2019)]. The integral cross sections (ICSs) and rate coefficients of both channels are precisely determined at the state-to-state level. The results of total ICSs and rate coefficients present a dramatic preference on the ND+ product over the NH+ product, conforming to the long-lived complex-forming mechanism. Product state-resolved ICSs indicate that both the product molecules are difficult to excite to higher vibrational states, and the ND+ product has a hotter rotational state distribution. Moreover, the integral cross sections and rate coefficients are precisely determined at the state-to-state level and insights are provided about the differences between the two channels. The present results would provide an important reference for the further experimental studies at the finer level for this interstellar chemical reaction. The datasets presented in this paper, including the ICSs and rate coefficients of the two products for the title reaction, are openly available at https://www.doi.org/10.57760/sciencedb.j00113.00034.