Quantum Dynamics Studies of Chemical Reaction: from tratomic to polyatomic systems

In this talk, I will present some of our recent work on accurate quantum reative scattering studies of chemical reactions involving three, four, and six atoms. For triaomic reaction, I will show state-to-state differential cross sections for the H+O2 and O+O2 reactions. The very recent development of the reactant-coordinate-based wave packet method made it possible for the first time to calculate differential cross sections for the reactions. For four-atom reactions, I will show the fully converged integral cross sections for the exchange reactions in the H+D2O and isotopically substituted systems. Because it is necessary to treat both OD bonds in D2O as reactive bonds, it is much more expensive computationally to study these exchange reactions accurately. For six-atom reactions, I will present our eight dimensional quantum dynamics results for the H+CD4 reaction. Since it is impossible to carry out quantum studies in full twelve dimensions, we restrict the non-reacting CD3 group under a C3V symmetry