Time dependent quantum study of the reaction of hydrogen izotopes and flouroxide molecule

The dynamics of the reaction on ground 13A? state potential energy surface is investigated by using the quantum mechanical real wave packet method. time dependent Schrödinger equation was solved by means of the real wave packet Method of Gray and Balint-Kurti. The asymptotic wave packet was analyzed by Fourier Grid method and the state-to-state and state-to-all reaction probabilities were calculated at zero total angular momentum quantum number. The simple J-shifting method was used to calculate the total reaction probabilities for J>0 and the integral cross sections were calculated by summing the total reaction probabilities over all J values. The initial state selected reaction rate constants were calculated by Boltzmann averaging of the integral cross sections over all energies.The calculations showed that the state-to-state reaction probabilities presents some small resonances while no resonance structures were seen in total reaction probabilities and in reaction cross sections. Both the probabilities and the cross sections showed a threshold behavior. Additionally, isotopic variation has a small effect on the reaction probabilities, cross sections and reaction rates.