Air Force High Energy Density Material (HEDM) Project.
Abstract
This report summarizes the successes of our effort for the HEDM program, both methodological and in terms of metastable molecule chemistry. Recognizing the prospects for highly energetic metastable species based upon nitrogen, we initiated our study of a variety of such potential molecules. These included N3H3, which is isoelectronic with the well-known species ozone, cyclopropane and propene; tetrahedral N4 which is isovalent with P4 or As4, and is forbidden by symmetry from decaying to ground state N2 molecules; octahedral N8, isoelectronic with cubane and similarly forbidden from direct decomposition to N2 in its ground state; and pentazole, HN5. Each of these was found to contribute a metastable minimum on the global potential energy surface, which also provided the IR spectra of these unknown molecules. At the CCIMBPT level of approximation the vibrational frequencies are normally within 5% of experiment and the relative intensities typically to within about 20. Other work includes studies of transients involved in pertinent oxidation processes like H2CO2 and OCBO, and our new approach to excited states, EOM-CCSD.
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 31, 1996
- Accession Number
- ADA306340
Entities
People
- Rodney J. Bartlett
Organizations
- University of Florida