Accession Number : ADA137271
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 summary rept. no. 4, 1 Oct 82-30 Sep 83,
Corporate Author : JOHNS HOPKINS UNIV BALTIMORE MD
Personal Author(s) : Kaufman,J J
PDF Url : ADA137271
Report Date : 28 Oct 1983
Pagination or Media Count : 64
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.
Descriptors : *Quantum chemistry, *Polymerization, *Crystal structure, *Density, *Explosives, Reaction kinetics, Decomposition, Nitro radicals, Cations, Oxetanes, Energetic properties, Computer applications
Subject Categories : Electrical and Electronic Equipment
Quantum Theory and Relativity
Distribution Statement : APPROVED FOR PUBLIC RELEASE