Quantum dynamics studies on reactive scattering of Cl with rotationally excited H[formula omitted

Abstract

In this work, extensive multi-configurational time-dependent Hartree (MCTDH) calculations in conjugation with the neural-network (NN) fitted potential energy surface (Science, 347 (2015), 60) were launched to study dynamics of Cl reacting with rotationally excited H2. Due to its direct abstraction mechanism, Cl + H2→ HCl + H in the ground state has no clear reaction resonances, which is well reproduced Here. For the reaction of Cl with H2 in rotationally excited states, the reactive probabilities are enhanced due to a Polanyi-like rule for rotationally excited states. Such Polanyi-like rule can be interpreted through the similar way as for the cases of vibrationally excited states. Moreover, distinctive resonances peaks are investigated for these cases implying a model for generating a quasi-bound rotation state. Similar to the chemical bond softening model for the vibrationally excited cases, a probable model is proposed in this work.