Quantum Chemical Investigations of the Mechanism of Cationic Polymerization and Theoretical Prediction of Crystal Densities and Decomposition Pathways of Energetic Molecules.
Annual summary rept. 1 Oct 84-30 Sep 85,
JOHNS HOPKINS UNIV BALTIMORE MD
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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.
- *QUANTUM CHEMISTRY
- *CHEMICAL BONDS
- *ENERGETIC PROPERTIES
- MATHEMATICAL PREDICTION
- VECTOR ANALYSIS
- MOLECULAR PROPERTIES
- CYCLIC COMPOUNDS
- Atomic and Molecular Physics and Spectroscopy