Zhen Xie

TL;DR: An accurate global potential-energy surface (PES) is reported for H5(+) based on more than 100,000 CCSD(T)/aug-cc-pVTZ ab initio energies and has full permutational symmetry with respect to interchange of H atoms and dissociates to H3(+) and H2.

TL;DR: Detailed theoretical analysis shows that at collision energies far above the barrier the incoming H-atom moves so quickly that the heavier D-atom on CD4 cannot concertedly follow it to form the HD product, resulting in the decline of reactivity with the increase of collision energy.

TL;DR: In this paper, it was shown that at collision energies far above the barrier the incoming H-atom moves so quickly that the heavier D-atom on CD4 cannot concertedly follow it to form the HD product, resulting in the decline of reactivity with the increase of collision energy.

TL;DR: It is confirmed that this reaction occurs with a combination of stripping and rebound mechanisms by presenting the impact parameter dependence of these distributions and also by direct examination of trajectories.

TL;DR: Diffusion Monte Carlo computations of the zero-point properties of H(5)(+) and its isotopomers using a recent high accuracy global potential energy surface suggest that H in the middle preferred over D in themiddle and for a nonsymmetric arrangement of D atoms the preferred arrangement is one which maximizes the number of D as the triatomic ion.