Abstract
We present a study of H-atom tunneling in catecholate monoanion through wavepacket dynamical simulations. In our earlier study of this symmetrical double-well system [Phys. Chem. Chem. Phys., 2022, 24, 10887], a limited number of transition state modes were identified as being important for the tunneling process. These include the imaginary frequency mode Q1, the CO scissor mode Q10, and the OHO bending mode Q29. In this work, starting from non-stationary initial states prepared with excitations in these modes, we have carried out wavepacket dynamics in two and three dimensional spaces. We analyse the dynamical effects of the intermode couplings, in particular the role of energy flow between the studied modes on H-atom tunneling. We find that while Q10 strongly modulates the donor-acceptor distance, it does not exchange energy with Q1. However, excitation in Q29 or Q1 does lead to rapid energy exchange between these modes, which modifies the tunneling rate at early times.
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