Quantum Chemical Investigations of the Mechanism of Cationic Polymerization and Theoretical Prediction of Crystal Densities and Decomposition Pathways of Energetic Molecules.
Abstract
This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and electrostatic molecular potential contour maps for cationic polymerization; Prediction of crystal density; Ab-initio calculations on polynitropolyhedranes and polynitropolyazapolyhedranes; Ab-initio configuration interaction calculations on the CH3-N02 decomposition pathway of nitromethane; Ab-initio configuration interaction calculations on RDX; and Conversion of our programs to vector supercomputers, CYBER 205 and CRAY.
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 28, 1983
- Accession Number
- ADA137271
Entities
People
- J. J. Kaufman
Organizations
- Johns Hopkins University