MCTDH study on the reactive scattering of the Cl + HD reaction based on the neural-networks potential energy surface

To study the dynamics resonances of the Cl + HD reaction which was proposed to proceed via abstraction mechanism with no clear resonances, we perform dynamics calculations by the multiconfiguration time-dependent Hartree (MCTDH) method based on recently developed neural-networks potential energy surface (Science347 (2015), 60). The HD molecule in v=0 (GS), v=1 (EX1), v=2 (EX2), and v=3 (EX3) states is used for the reactant. For GS, no distinctive resonance peak is found, while for EX1 two distinctive peaks at kinetics energies of 0.11 and 0.17 eV are investigated. These resonance peaks are well consistent with the previous results (Science347 (2015), 60). Moreover, the present MCTDH calculations predict well-marked resonance peaks at 0.04,0.05,0.07, and 0.10 eV for EX2 and EX3, which indicates that anticipation of the chemical bond softening model (Science327 (2010), 1501) is confirmed in this work.