Accession Number:

ADA123728

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. 3, 1 Oct 81-30 Sep 82,

Corporate Author:

JOHNS HOPKINS UNIV BALTIMORE MD

Personal Author(s):

Report Date:

1982-10-25

Pagination or Media Count:

88.0

Abstract:

Ab-initio quantum chemical investigations of the mechanism of cationic polymerization Development, implementation testing of theoretical procedures for prediction of crystal structures and densities Ab-initio quantum chemical MODPOTVRDDOMERGE calculations on nitroexplosives, including polynitropolyhedranes and Decomposition pathways of energetic compounds. Quantum chemical calculations on the large molecules have been carried out with our own programs which also incorporate several desirable options for abinitio calculations on large molecules. We have devoted attention to implementing new computational strategies for the large CI programs to handle large molecules effectively. We are also deriving and implementing a new approach to many-body theory based on multi-determinant reference states and an iterative procedure.

Subject Categories:

  • Ammunition and Explosives
  • Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE