Time-dependent quantum study of the kinetics of the H(2S) + FO(2II) OH(2II) + F(2P) reaction.
Quantum mechanical wave packet calculations are carried out for the H((2)S) + FO((2)II) --> OH((2)II) + F((2)P) reaction on the adiabatic potential energy surface of the ground (3)A'' triplet state. The state-to-state and state-to-all reaction probabilities for total angular momentum J = 0 have been calculated. The probabilities for J > 0 have been estimated from the J = 0 results by using J-shifting approximation based on a capture model. Then, the integral cross sections and initial state-selected rate constants have been calculated. The calculations show that the initial state-selected reaction probabilities are dominated by many sharp peaks. The reaction cross section does not manifest any sharp oscillations and the initial state-selected rate constants are sensitive to the temperature.
Gogtas
Fahrettin
F
Department of Physics, Faculty Science and Arts, Firat University, Elazig, Turkey. fgogtas@firat.edu.tr