Mode specificity in the H+HOD reaction Full-dimensional quantum study

Abstract

We present six-dimensional quantum calculations of total reaction probabilities and integral cross-sections for some initial states for the title reaction using the Schatz–Elgersma potential energy surface. The initial state-selected time-dependent wavepacket approach to an atom–triatom reaction in full dimensions was employed with the restriction that only a pre-specified bond in the HOD molecule can be broken in one calculation. Branching ratios and the reactivity enhancements from ground state and the three fundamental vibrational excitations are reported. Our results are in qualitative agreement with experiments and previous calculations.