Theoretical Foundation for a General Quantal Molecular Reaction Rate Code. Volume II. Outline of Close Coupling Formalism In The Separated Atom Approximation.
Abstract
The close coupling formalism for collisions of diatomic molecules with atoms and other diatomic molecules is outlined within the framework of the separated atom approximation. The electronic states of the molecules are approximated by products of atomic wave functions and the interaction potentials are taken to be linear superpositions of long range atom-atom potentials. The suggested algorithms permit the calculations of cross sections involving simultaneous changes in electronic, vibrational, and rotational states of the target molecule. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 01, 1974
- Accession Number
- AD0776055
Entities
People
- Kenneth J Smith