Product state-resolved reactive scattering calculations using stair shaped grids in hyperspherical coordinates for the quantum wave packet method

Abstract

Efficient calculations of the quantum product state-resolved differential cross sections play a crucial role in unraveling the dynamics of a chemical reaction. Using hyperspherical coordinates, a stair-shaped grid-based time-dependent quantum wave packet method is proposed for efficiently calculating the product quantum state-resolved reactive scattering information. As numerical examples, quantum product state-resolved reaction probabilities for the reactions of O + O\(_{2}\) and Cl + H\(_{2}\)(\(v_0\)=1) with \(J=0\) are computed, which involve long-time resonance states extending over long-range grids and are difficult for obtaining accurate results using the time-dependent method. The results through calculations are being compared to those obtained using the reactant coordinate-based (RCB) method and the interaction-asymptotic decomposition method (IARD).