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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. [ABSTRACT FROM AUTHOR]

We explore a coupled three-dimensional(3D) time-dependent wavepacket formalism in hyperspherical coordinates for a 4D reactive scatteringproblem on the lowest adiabatic singlet surface (11A′)of the D++ H2reaction. The coupling amongthe wavepackets arises through quantization of the rotation matrix,which represents the orientation of the three particles in space.The required transformation from Jacobi to hyperspherical coordinatesand vice versa during initialization and projection of the wave packeton the asymptotic state(s), and the coupled equations of motion, arebriefly discussed. With the long-range potential known to contributesignificantly on the D++ H2system, we demonstratethe workability of our approach, where the convergence profiles ofthe reaction probability for the reactive noncharge transfer (RNCT)process [D++ H2(v=0, j=0,1) → HD(v′,j′) + H+] are shown for three different collisionalenergies (1.7, 2.1, and 2.5 eV) with respect to the helicity (K) and total angular momentum (J) quantumnumbers. The calculated reactive cross-section is presented as a functionof the collision energy for two different initial states of the diatom(v= 0, j= 0, 1). [ABSTRACT FROM AUTHOR]