Accession Number:

ADA210322

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 1987-30 Sep 1988

Corporate Author:

JOHNS HOPKINS UNIV BALTIMORE MD

Personal Author(s):

Report Date:

1988-11-15

Pagination or Media Count:

137.0

Abstract:

This report pertains to 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, AB-Initio Multireference Coupled Cluster and Multireference CI Calculations for Protonation NH3 Deprotonation NH4 MR-CC Multireference-Coupled Cluster - A state-of-the- theoretical-art multireference coupled cluster for both closed and opened shell systems was rewritten, vectorized and adapted for the CRAY XMP supercomputer. Our major emphasis this past year has been to carry out in-depth detailed ab- initio MRD-CI multireference double excitation - configuration interaction calculations on the propagation step of cationic polymerization of oxetane or an energetic substituted oxetane reacting with protonated oxetane or a protonated energetic substituted oxetane. A. Nitromethane H3C - NO2 - We have carried out extensive further MRD-CI calculations on breaking the H3C - NO2 bond in nitromethane in a nitromethane crystal in the presence of voids.

Subject Categories:

  • Organic Chemistry
  • Physical Chemistry
  • Polymer Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE