Accurate Calculation of Rate Constant and Isotope Effect for the F + H2 Reaction by the Coupled 3D Time-Dependent Wave Packet Method on the Newly Constructed Ab Initio Ground Potential Energy Surface

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 126; no. 21; pp. 3311 - 3328
• Main Authors: Naskar, Koushik, Ghosh, Sandip, Adhikari, Satrajit
• Format: Journal Article
• Language: English; Japanese
• Published: American Chemical Society 02.06.2022
• Subjects: A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters

We employ coupled three-dimensional (3D) time dependent wave packet formalism in hyperspherical coordinates for reactive scattering problem on the newly constructed ab initio calculated ground adiabatic potential energy surface for the F + H2/D2 reaction. The convergence profiles for various reactiv...