Study of Rate of Nonequilibrium Decomposition of Energetic Molecules.
Abstract
The research accomplished during this research project is summarized. A statistical-dynamical method for treating the energy distribution of products of unimolecular decompositions was devised. Molecular beam reactions proceeding via long-lived complexes were treated. A numerical quantum mechanical description of simple molecules (three degrees of freedom) decomposing to products was developed. A practical semiclassical method for treating bound state problems and calculating their eigenvalues was formulated. In this way (and for the first time) it became possible to treat semiclassically dynamically nonseparable systems with smoothly varying potentials. The method involves using classical trajectories to obtain topologically independent phase integrals. Imposition of the Born-Sommerfeld quantization rules for these nonseparable systems yields the eigenvalues. Several investigations were undertaken on quantum mechanical treatment of decomposing small molecules (compound state resonances), on use of reduced-size basis sets for treating numerically the quantum mechanics of bimolecular collisions, and on collisional vibrational excitation. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- May 01, 1977
- Accession Number
- ADA040162
Entities
People
- Rudolph A. Marcus
Organizations
- University of Illinois Urbana–Champaign