Ultrafast formation dynamics of D3+ from bimolecular reaction of the D2−D</mml:…

Bimolecular reactions involving small diatomic molecules constitute a fundamental category of chemical processes. Recent experimental breakthroughs have enabled precise timing of the ultrafast formation dynamics of D₃⁺ originating from the D₂-D₂ dimer. In this paper, we systematically survey diverse theoretical approaches for numerically simulating bimolecular reaction dynamics, considering various initial geometric configurations of the dimer. Our findings demonstrate the consistency and reliability of both classical and quantum methods in predicting the reaction timescale for D₃⁺ formation. Additionally, we illustrate the intricate microscopic details of bimolecular reactions, laying the foundation for comprehending intermolecular interactions.