The approximate quantum mechanical calculation of reactive scattering cross sections: The fixed angle reactor model (FARM)

Abstract

An approximate three-dimensional quantum mechanical method for the calculation of atom–diatom reactive scattering cross sections is described and tested by application to the H+H2→H2+H problem. The method, known as the fixed angle reactor model (FARM), combines reactive quantum mechanical calculations performed at fixed angles to yield differential and integral cross sections. It encompasses the best features of the bending corrected rotating linear model (BCRLM) and the reactive infinite order sudden (RIOS) methods, while correcting shortcomings of both. The FARM method is shown to yield reliable reactive cross sections at both low energies in the threshold region and at high energies.