Accession Number:

ADA566006

Title:

From Ignition to Photoelectron Spectroscopy Conical Intersection Impact the Study of Energetic Materials

Descriptive Note:

Final progress rept. 1 Jan 2009-30 Nov 2011

Corporate Author:

JOHNS HOPKINS UNIV BALTIMORE MD

Personal Author(s):

• Yarkony, David R.

Report Date:

2012-02-29

Pagination or Media Count:

14.0

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 CH5 substitutional isomers triazolyl CH2N3 and pyrrolyl CH4N. The programmatic significance of this task lies in the importance of the parent azoles, CHnN5-nH, 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, CH2N20 ,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.

Descriptors:

• *ALGORITHMS
• *ENERGETIC PROPERTIES
• *PHOTOELECTRON SPECTRA
• AZOLES
• CONICAL BODIES
• DETONATIONS
• DISSOCIATION
• HIGH TEMPERATURE
• IGNITION
• PROPELLANTS
• SPECTROSCOPY

Subject Categories:

• Physical Chemistry
• Numerical Mathematics
• Nuclear Physics and Elementary Particle Physics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE