posted on 2015-12-17, 00:00authored bySandip 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.