The calculation of reaction cross sections for interacton of hidrogen ion with hydrogen molecule using the quasiclassical trajectory method

In this study, the reaction probabilities, total cross section and rate constants of the H++H2 reaction have been calculated by means of the quasiclassical trajectory method.The quasiclassical trajectory code developed by F. J. Aoiz has been used for the calculation of reaction probabilities, cross-sections and rate coefficients. Potantial energy surfaces was tested as a detail. The quasiclassical trajectory method calculations employed a standart Monte Carlo sampling of the initial conditions and the step adoptive Hamming method has been used to integrate the set of Hamilton equations. We have carefully checked the coservation of both the total energy and angular momentum.Reaction probabilities as a function of collision energy have been calculated by running a batch of 2x105 trajectories at randomly and uniformly sampled collision energies fort he range of 0.005 ? 1.6 eV for a zero impact parameter.Total cross sections have been obtained from the corresponding quasicalssical reaction probabilities. The initial state selected reaction rate constants were calculated by Boltzmann averaging of the total cross section over all energies.