Dynamics studies of O⁺ + D₂ reaction using the time-dependent wave packet method

Abstract

Based on the potential energy surface (PES) reported by Li et al. (Phys. Chem. Chem. Phys. 20, 1039 (2018)), the initial state dynamics calculation of O⁺ + D₂ (v = 0, j = 0) reaction was conducted using the time-dependent wave packet method with a second order split operator. Dynamics properties such as reaction probability, integral cross section, differential cross section, and distribution of products were calculated and compared with available experimental and theoretical results. The present integral cross section values were in good agreement with experimental results. In addition, the differential cross section indicates that the mechanism of the complex-formation reaction plays a dominant role during the reaction.

GRAPHICAL ABSTRACT

KEYWORDS:

• Reaction probability
• O⁺ + D₂ reaction
• integral cross section
• time-dependent wave packet

Additional information

Funding

This work was supported by the Doctoral Fund Project of Weifang University of Science and Technology (grant number 2017BS06).