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
• ISSN: 1089-5639; 1520-5215; 1520-5215
• DOI: 10.1021/acs.jpca.2c01209

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 reactive channels are depicted at low collision energy regimes with respect to the total angular momentum (J) quantum numbers. For two different reactant diatomic molecules (H2 and D2) initially at their respective ground roto-vibrational state (v = 0, j = 0), calculated state-to-state as well as total integral cross sections as a function of collision energy, temperature dependent rate constants, and the kinetic isotope effect for various reactivity profiles of F + H2 and F + D2 reactions are presented along with previous theoretical and experimental results.