Computational Study of Chemical Reaction Dynamics:Quantum Study of Selected Atom-Diatomic Molecule Reactions Involving Hydrogen,Oxygen,and Nitrogen.

摘要

The natural collision coordinate theory of quantum reactive scattering was generalized to reactions of the form AB+C in which the reaction intermediate could be nonlinear. An approximation to the NCC kinetic energy operator was employed which systematically reduces to that of Wyatt when applied to a linear intermediate. A scattering code developed previously was modified to compute the many additional terms required in the kinetic energy. The resulting code is the present state-of-the-art in the application of quantum reactive scattering theory to general bimolecular reactions. The new code was tested by application to the H + H2 and F + H2 reactions, and then applied to the H + O2 combustion reaction. Many new results were obtained which should aid the understanding of microscopic processes, many of which are difficult to study experimentally. (Author)