Coriolis coupling effects in the dynamics of the D(2S) + NH(X3Σ−) → N(4S) + HD(X1Σ g + ) reaction and its kinetic isotope effect

Abstract

The time dependent wave packet method was used to study the dynamics of the D + NH(vi= 0, ji= 0) → N+HD reaction and its isotopic variants, using the ab initio analytical potential energy surface (Zhai et al. in J Chem Phys 135:104314, 2011). The comparison of the calculated cross sections with and without Coriolis coupling (CC) showed that the inclusion of CC is important to achieve a quantitative description of the title reaction at high collision energies. Intermolecular isotopic effect was also examined in the cross sections. However, the CC and isotopic effects became inconspicuous when rate constants of the title reaction were only considered.