Coupled3D Time-Dependent Wave-Packet Approach inHyperspherical Coordinates: Application to the Adiabatic Singlet-State(11A′) D++ H2Reaction.

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]