Effect of microsolvation on the mode specificity of the OH(H2O) + HCl reaction

The present study investigates the mode specificity in the microsolvated OH(H2O) + HCl reaction using on-the-fly direct dynamics simulation. To the best of our knowledge, this is the first study which aims to gain insights into the effect of microsolvation on the mode selectivity. Our investigation reveals that, similar to the gas phase OH + HCl reaction, the microsolvated reaction is also predominantly affected by the vibrational excitation of the HCl mode, whereas the OH vibrational mode behaves as a spectator. Interestingly, in contrast to the behavior of the bare reaction, the integral cross section at the ground state of the microsolvated reaction decreases with an increase in translational energy. However, for the vibrational excited states, the reactivity of the microsolvated reaction is found to be higher than that of the bare reaction within the selected range of translational energies.

Automated summary

The study investigates the mode specificity in the microsolvated OH(H2O) + HCl reaction and finds that vibrational excitation of the HCl mode plays a key role, with the reaction being affected by translational energy differently in ground and excited states compared to the bare reaction. In contrast to the bare reaction, the reactivity of the microsolvated reaction is higher for vibrational excited states within the selected range of translational energies.