Full-Dimensional Quantum Dynamics of the H + CH2D2 → H2 + CHD2 Reaction: Mode-Specific Chemistry in an Asymmetric Methane Isotopologue.
The hydrogen abstraction reaction H + CH2D2 → H2 + CHD2 serves as an essential benchmark for polyatomic reaction dynamics, yet its lack of C3v symmetry has precluded full-dimensional quantum mechanical treatments. Here, we report the first full-dimensional (12D) time-dependent wave packet study of this reaction on an a...