Stereodynamics of cold HD and D2 collisions with He.

We present a comprehensive quantum mechanical study of stereodynamic control of HD + He and D2 + He collisions that have been probed experimentally by Perreault et al. [J. Phys.

The F + HD ( = 0, 1; = 1) reaction: angular momentum correlations in the low (<1 meV) collision energy regime.

A detailed analysis of the low collision energy (0.03-10 meV) integral reaction cross-section has been carried out for the F + HD ( = 0, 1; = 1)→ HF(DF) + D(H) reaction using accurate, fully converged time-independent hyperspherical quantum dynamics. Particular attention has been paid to the shape (orbiting) resonances and their assignment to the orbital () and total () angular momenta as well as to the product's state resolved cross-sections at the energies of the resonances.

Rate coefficients for the O + H and O + D reactions: how well ring polymer molecular dynamics accounts for tunelling.

We present here extensive calculations of the O(P) + H and O(P) + D reaction dynamics spanning the temperature range from 200 K to 2500 K. The calculations have been carried out using fully converged time-independent quantum mechanics (TI QM), quasiclassical trajectories (QCT) and ring polymer molecular dynamics (RPMD) on the two lowest lying adiabatic potential energy surfaces (PESs), 1A' and 1A'', calculated by Zanchet [, 2019, , 094307]. TI QM rate coefficients were determined using the cumulative reaction probability formalism on each PES including all of the total angular momenta and the Coriolis coupling and can be considered to be essentially exact within the Born-Oppenheimer approximation.

Stereodynamical control of cold HD + D collisions.

We report full-dimensional quantum calculations of stereodynamic control of HD( = 1, = 2) + D collisions that has been probed experimentally by Perreault using the Stark-induced adiabatic Raman passage (SARP) technique. Computations were performed on two highly accurate full-dimensional H potential energy surfaces. It is found that for both potential surfaces, rotational quenching of HD from with concurrent rotational excitation of D from is the dominant transition with cross sections four times larger than that of elastically scattered D for the same quenching transition in HD.