Time-Dependent Quantum Dynamics Study of the Ne + H2+ (v = 0−9) and D2+ (v = 0−12) Proton Transfer Reactions at Thermal Collision Energies

Abstract

The Ne + H2+ and D2+ proton transfer reactions were studied (reaction probabilities (P) and cross sections (sigma)) using the time-dependent real wave packet quantum dynamics method at the centrifugal sudden level (CS-RWP method). This was made considering the influence of vibrational excitation of H2+ and D2+ on the dynamics ((v = 0-9, j = 0) and (v = 0-12, j = 0) vibrorotational states, respectively) at thermal collision energies (Ecol = 0.010 to 0.14 eV). The CS-RWP relative cross sections at thermal collision energy (300 K) for Ne + H2+ and Ne + D2+ are in good agreement with the experimental data. The present results suggest the adequacy of the approach used here in describing these and related systems at thermal collision energies and from low to high vibrational excitation of reactants.