Time-Dependent Wave Packet Quantum Scattering Study of the Reaction HD+(v=0-3;jo=1) + He --> HeH+(HeD+) + D(H)

摘要

Time-dependent wave packet quantum scattering (TWQS) calculations are presented for HD+(v=0; j0=l) + He collisions in the Center-of-mass collision energy (ET) range of 0.0-0.2 eV. The present TWQS approach accounts for Coriolis coupling and uses the ab initio potential energy surface of Palmieri et al. Mol. Phys 98, 1839 (2000). For a fixed total angular momentum J, the energy dependence of reaction probabilities exhibits quantum resonance structure. The resonances are more pronounced for low J values and for the HeH+ + D channel than for the HeD+ + H channel and are particularly prominent near threshold. The quantum effects are no longer discernible in the integral cross sections, which compare closely to quasi-classical trajectory calculations conducted on the same potential energy surface. The integral cross sections also compare well to recent state-selected experimental values over the same reactant and translational energy range. Classical impulsive dynamics and steric arguments can account for the significant isotope effect in favor of the deuteron transfer channel observed for HD+v.