Accession Number : ADA195127

Title :   Quantum Chemical Investigations of the Mechanism of Cationic Polymerization and Theoretical Prediction of Crystal Densities and Decomposition Pathways of Energetic Molecules.

Descriptive Note : Annual rept. 1 Oct 86-30 Sep 87,

Corporate Author : JOHNS HOPKINS UNIV BALTIMORE MD

Personal Author(s) : Kaufman, Joyce J

PDF Url : ADA195127

Report Date : 15 Nov 1987

Pagination or Media Count : 166

Abstract : This paper discusses: Program Enhancements and New Program Developments on the CRAY Supercomputer; MRD-CI Calculations for Cationic Polymerization of Energetic Oxetanes; Ab-Initio MRD-CI Calculations for Breaking a Chemical Bond in a Molecule in a Crystal; or Other Solid Environment POLY-CRYST; This past year we have made a significant breakthrough. We developed and implemented and used successfully the strategy for ab-initio MRD-CI(multireference double excitation - configuration interaction) calculations for breaking a chemical bond in a molecule in a crystal or other solid environment. Keywords: Cationic polymerization; Energetic polymers; Oxetanes; Quantum chemical calculations; Configuration interaction (CI); Multi-Reference double excitation - Configuration interaction.

Descriptors :   *DECOMPOSITION, *ENERGETIC PROPERTIES, *OXETANES, *POLYMERS, CATIONS, CHEMICAL BONDS, CONFIGURATIONS, CRYSTALS, DENSITY, ENVIRONMENTS, INTERACTIONS, MATHEMATICAL PREDICTION, MOLECULES, POLYMERIZATION, QUANTUM CHEMISTRY, SOLIDS, THEORY

Subject Categories : Organic Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE