Detonations of Solid Explosives.
Abstract
The main goal of this project, is to calculate the activation energy of explosive molecules. Progress has come in the form of four different approaches to the problem: (1) Configuration interaction method; (2) Guassian 82 Computer program; (3) MNDOOC procedure; (4) Green's function techniques. We will have the first Cray version of Dr. Henry F. Schaefer's CI programs, and access to several large Cray computers on which to run the programs. As a result, we expect to perform very large and highly accurate CI calculations on explosive molecules of interest. The Guassian 82 Computer Program is generally considered to be state of the art program in the area of Moller-Plesset perturbation theory. We have recently obtained access to a new Cray version of Guassian 82 which is not yet available to the general scientific community and we expect to perform activation energy calculations that are better and more accurate values than those that were previously possible using Guassian 82. The MNDOC method, which is a new correlated version of the MNDO method, has been used to compute accurate values for the activation energy of methyl nitrate. We have recently used Green's function theory to derive a new one-electron equation that goes beyond previous one-electron equations to include higher order correlation terms. As correlation plays a very important part in molecular reactions, this new equation is expected to lead to significant improvements in the calculation of molecular activation energies.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 28, 1984
- Accession Number
- ADA152012
Entities
People
- N. E. Brener
Organizations
- University of Texas at Arlington