title: Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: The D(+)+H2 Reaction on the Triple-Sheeted DMBE Potential Energy Surface.
abstract: 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 (1(1)A', 2(1)A', and 3(1)A') 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.
authors.affiliation: Department of Physical Chemistry, Indian Association for the Cultivation of Science , 2A & 2B Raja S. C. Mullick Road, Jadavpur, Kolkata-700032, West Bengal, India.
authors.forename: Sandip
authors.initials: S
authors.lastname: Ghosh
authors.affiliation: Weizmann Institute of Science , 234 Herzl Street, Rehovot, Illinois 7610001, Israel.
authors.forename: Tapas
authors.initials: T
authors.lastname: Sahoo
authors.affiliation: Department of Physical Chemistry, Indian Association for the Cultivation of Science , 2A & 2B Raja S. C. Mullick Road, Jadavpur, Kolkata-700032, West Bengal, India.
authors.forename: Satrajit
authors.initials: S
authors.lastname: Adhikari
authors.forename: Rahul
authors.initials: R
authors.lastname: Sharma
authors.forename: António J C
authors.initials: AJ
authors.lastname: Varandas