Quantum Chemical Investigations of the Mechanism of Cationic Polymerization and Theoretical Prediction of Crystal Densities and Decomposition Pathways of Energetic Molecules.
Abstract
Contents of this report include: Conversion of Our Programs to CRAY Vector Supercomputers; Calculations for Cationic Polymerization of Energetic Monomers; MRD-CI Calculations on Decomposition Pathways of Energetic Nitrocompounds; POLY-CRYST; Ab-Initio Atom Class - Atom Class Potential Functions and Prediction of Crystal Densities. In anticipation of significant access to the NRL CRAY XMP-12 supercomputer we devoted major attention this past year to converting our programs to that computer, which runs under a COS operating systems. As a preliminary to carrying out MRD-CI calculations on the attack of oxetane on protonated oxetane in the propagation step of cationic polymerization, we initiated MRD-CI calculations on opening the oxetane ring and the protonated oxetane ring. We carried out MRD-CI calculations for the dissociation of the >C-NO2 bond in nitrobenzene. We continued testing of our POLY-CRYST program for ab-initio calculations in crystals and polymers. We also implemented further additions to the INTER-MOLASYS program including the capability of calculating the dispersion energy contributions by a variation-perturbation procedure. We have also calculated further ab-initio atom class-atom class potential functions. Keywords: Quantum chemical electrostatic molecular potential maps; Nitroexplosives; Configuration interaction; Oxetanes; Localized orbitals; Multiconfiguration SCF; Crystal and polymer orbitals; Cyclic ethers.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 15, 1985
- Accession Number
- ADA169805
Entities
People
- Joyce J. Kaufman
Organizations
- Johns Hopkins University