State-to-state quantum reactive scattering for four-atom chemical reactions:Differential cross section for the H+H_2O- H_2+OH abstraction reaction

摘要

The time-dependent wave packet method was extended to calculate the state-to-state differential cross section for the title four-atom abstraction reaction with H_2O in the ground rovibrational state.One spectator OH bond length was fixed in the study,but the remaining five degrees of freedom were treated exactly.It was found that (a) the differential cross section changes from being strongly backward peaked at low collision energy to sideward scattering at E=1.4 eV,and (b) the rotational state-resolved differential cross section for H2 differs substantially from that for OH.