State-to-State Quantum Dynamics of Reactions O((3)P) + HD (v = 0-1, j = 0) → OH+D and OD+H: Reaction Mechanism and Vibrational Excitation.


Time-dependent quantum wave packet dynamics calculations have been performed in order to characterize the dynamics and mechanism of O((3)P) + HD (v = 0-1, j = 0) → OH+D and OD+H reactive collisions using the adiabatic potential energy surface by Rogers et al. [J. Phys. Chem. A 2000, 104, 2308] Special attention has been paid to the calculations and… (More)
DOI: 10.1021/acs.jpca.5b04255