Quantum Chemical Investigations of the Mechanism of Cationic Polymerization and Theoretical Prediction of Crystal Densities and Decomposition Pathways of Energetic Molecules
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 15, 1988
- Accession Number
- ADA210322
Entities
People
- Joyce J. Kaufman
Organizations
- Johns Hopkins University