American Chemical Society
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Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: The D++H2 Reaction on the Triple-Sheeted DMBE Potential Energy Surface

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journal contribution
posted on 2015-12-17, 00:00 authored by Sandip Ghosh, Tapas Sahoo, Satrajit Adhikari, Rahul Sharma, António J. C. Varandas
We implement a coupled three-dimensional (3D) time-dependent wave packet formalism for the 4D reactive scattering problem in hyperspherical coordinates on the accurate double many body expansion (DMBE) potential energy surface (PES) for the ground and first two singlet states (11A′, 21A′, and 31A′) to account for nonadiabatic processes in the D+ + H2 reaction for both zero and nonzero values of the total angular momentum (J). As the long-range interactions in D+ + H2 contribute significantly due to nonadiabatic effects, the convergence profiles of reaction probabilities for the reactive noncharge transfer (RNCT), nonreactive charge transfer (NRCT), and reactive charge transfer (RCT) processes are shown for different collisional energies with respect to the helicity (K) and total angular momentum (J) quantum numbers. The total and state-to-state cross sections are presented as a function of the collision energy for the initial rovibrational state v = 0, j = 0 of the diatom, and the calculated cross sections compared with other theoretical and experimental results.