From Ignition to Photoelectron Spectroscopy Conical Intersection Impact the Study of Energetic Materials
Abstract
During the course of this grant improved algorithms for simulating photoelectron spectra were developed and used to simulate the photoelectron spectra of the cyclopentadienyl (CH)5 substitutional isomers triazolyl (CH)2N3 and pyrrolyl (CH)4N. The programmatic significance of this task lies in the importance of the parent azoles, (CH)nN(5-n)H, and their deprotonated counterparts , the azolides, as fundamental units in ionic liquids, explosives and fuels. Significant progress was also made in a study of the nonadiabatic photodissociation offurazan, (CH)2N20 ,another five member ring species. Furazan-based, high nitrogen content energetic materials have recently received significant attention for applications as explosives, fuels, and propellants due to their good heat resistivity, high heat of formation, low sensitivity, and good detonation performance . For these furazan based materials photo- induced dissociation of the electronically excited species is relevant to their denotation.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 29, 2012
- Accession Number
- ADA566006
Entities
People
- David R. Yarkony
Organizations
- Johns Hopkins University