Three-dimensional quantum time-dependent study of the photodissociation dynamics of Na⋯FH/D

A time-dependent three-dimensional nonadiabatic computation study of the photodissociation of the van der Waals Na ⋯ FH molecule was performed for total J=0. A very low probability of photo-reaction to produce NaF + H was observed from most initial conditions. Enhancement of the NaF + H product was observed for the isotopically substituted Na ⋯ FD. The three-dimensional calculations are in qualitative agreement with the two-dimensional previous study. Calculated excited state lifetimes were in the range of ∼100 ps. Excitation of the bend and the van-der Waals stretch significantly shortened these lifetimes without increasing the reaction yield.