Computational Study of Chemical Reaction Dynamics: Quantum Study of Selected Atom-Diatomic Molecule Reactions Involving Hydrogen, Oxygen, and Nitrogen.
Abstract
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. As will be seen below, many new results were obtained which should aid our understanding of microscopic processes, many of which are difficult to study experimentally. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 14, 1978
- Accession Number
- ADA057457
Entities
People
- George Wolken Jr
Organizations
- Battelle Memorial Institute