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