Quantum Chemical Investigations of the Mechanism of Cationic Polymerization and Theoretical Prediction of Crystal Densities and Decomposition Pathways of Energetic Molecules.
Abstract
Conversion of Additional Programs to CRAY Vector Supercomputers and Program Enhancements, MRD-CI Calculations for the Propagation Step in Cationic Polymerization of Energetic Oxetanes, NMR Spectra of Oxetanes, Ab-Initio Atom-Class - Class Potential Functions and Independent Confirmations of the Validity of Our Ab-Initio MODPOT/VRDDO Energy Partitioned Method For Intermolecular Interactions, Geometry Optimization at the MC-SCF/CI Level, POLY-CRYST. We developed and implemented a new approach based on localized occupied and virtual orbitals in the interaction region with the remainder of the localized molecular orbitals being folded into an effective CI. Hamiltonian. This method is completely general and applicable to reactions and molecular decompositions of energetic compounds for ground and electronically excited states. We initiated a major research effort on ab-initio MRD-CI calculations on opening the ring of oxetane or protonated oxetane and on the opening of the protonated oxetane ring in the course of interaction with oxetane. We have carried out MRD-CI calculations for a great many geometries for various paths of attack for the system oxetane plus protonated oxetane ring (ring 'A') varied the internuclear distance between the rings and the angle between the plane of the oxetane (ring 'B') and the plane of the protonated oxetane ring. Keywords: Cationic polymerization, Energetic polymers, Oxetanes, Quantum Chemical calculations, Configuration Interaction (CI), Multireference Double Excitation - Configuration Interaction (MRD/CI), Energetic compounds, Ab-initio potential functions, Crystal and polymer orbitals.
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 15, 1986
- Accession Number
- ADA177550
Entities
People
- Joyce J. Kaufman
Organizations
- Johns Hopkins University