CHEMICAL-REACTION DYNAMICS - COMBINATION OF 2 MODELS

The methods of classical kinetic theory for rigid nonspherical bodies are used to calculate bimolecular reaction cross sections for gas phase atom-diatom (A + BC → AB + C) reactions. The pre-collisional conditions for reaction are determined by the angle-dependent line of normals (ADLN) model whereas the post-collisional properties, such as the angular momentum and recoil energy, of the reaction products are determined by the direct interaction with product repulsion (DIPR) model. Derived cross sections are functions of the pre-collisional orientation of the diatom, the initial and final relative velocity, and the rotational angular momentum of the AB product. The hybrid, ADLN-DIPR model is applied to the analysis of the cross sections for the Ba + N2O reaction. Interpretation of the cross-section data requires both the ADLN and DIPR models and no collection of reasonable parameters in either the ADLN or the DIPR models individually can simply account for the measured cross sections. © 1990 American Institute of Physics.