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

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.

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Document Details

Document Type
Technical Report
Publication Date
Nov 15, 1987
Accession Number
ADA195127

Entities

People

  • Joyce J. Kaufman

Organizations

  • Johns Hopkins University

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Chemistry
  • Computational Chemistry
  • Decomposition
  • Dissociation
  • Energetic Materials
  • Explosives
  • First Principles Calculations
  • Geometry
  • Materials
  • Military Research
  • Physical Chemistry
  • Physics
  • Plastic Explosives
  • Potential Energy
  • Quantum Chemistry
  • United States
  • Wave Functions

Fields of Study

  • Chemistry

Readers

  • Quantum Chemistry

Technology Areas

  • Quantum Computing