A theoretical analysis is presented for the nonadiabatic photodissociation process of hydrogen fluoride and its deuterated species. Four electronic states X 1 Σ + , a 3 Π, A 1 Π, and 3 Σ + are involved in the studies. Based on the accurate ab inito calculations of the potential energy curves, transition dipole moment and spin-orbit couplings among the accessible states, the time dependent quantum wave packet approach with the split-operator scheme is employed to investigate the dissociative dynamics. The dissociative process is analyzed via the evolution of the wave packets. The total cross sections, partial cross sections and branching fractions for both HF and DF initially excited from the vibrational levels v = 0−3 of the ground state are evaluated. The calculations are compared with the previous investigations and the present prediction for a broad range of the incident photon energies.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.