Detonations and Molecular Electronic Structure of Explosives: Theory and Its Application to (NO+)n.
Abstract
The theory of the electronic structure of molecular systems is discussed. It is suggested that certain electronic excited states are diminished in energy during compression, and that intersections of ground and excited state potential energy surfaces occur, thereby creating much lower activation energy barriers and greatly enhancing reaction rates. The molecular system (NO+)n is treated as a prototype explosive system. Ab initio and semiempirical calculations on the ground and excited electronic states of (NO+)n are presented. Intersections of the surfaces are seen to occur, suggesting that at high compressions the activation energy for bond scission may be substantially reduced. It is also shown that the changes in excitation energies depend primarily on the interactions of two or three NO(+) molecules. Which suggests an enormous simplification in the study of excited states. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- May 30, 1980
- Accession Number
- ADA088223
Entities
People
- Richard D. Bardo
Organizations
- Naval Ordnance Laboratory