Time dependent quantum study of the reaction of hydrogen and flouroxide

The dynamics of the H(2S)+FO(2II)OH (2II) +F(2P) reaction on the adiabatic potential energy surface of the ground 3A? state 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 analysed by Fourier Grid method and the state-to-state and state-to-all reaction probabilities were calculated at zero total angular momentum quantum number. Capture model was used to calculate the total raction probabilities for J > 0 and the integral cross sections were calculated by summing the total reaction probabilities over the all J values. The initial state selected thermal rate constants were calculated by Boltzmann averaging of the integral cross sections over all energies.In chapter 1, the time dependent quantum dynamics has been discussed in general and basic concepts related to the reaction kinetics were summarised. In section 2, the methods used to solve the time-dependent Schrödinger equation were given while in chapter 3 the equations of motion for reactive scattering and their solutions were explained in details. In chapters 4 and 5 the the method was applied to the H(2S)+FO(2II)OH (2II) +F(2P) reaction and the results were discussed.Keywords: Reactive Scattering, Reaction Probability, Cross Sections, Rate Constants