Chemical Physics Letters, Vol.359, No.5-6, 453-459, 2002
Three-dimensional quantum time-dependent study of the photo dissociation dynamics of Na center dot center dot center dot 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 similar to100 ps. Excitation of the bend and the van-der Waals stretch significantly shortened these lifetimes without increasing the reaction yield. (C) 2002 Elsevier Science B.V.. All rights reserved.