Accession Number : ADA306340
Title : Air Force High Energy Density Material (HEDM) Project.
Descriptive Note : Final rept. 1 Jan 92-31 Jan 96,
Corporate Author : FLORIDA UNIV GAINESVILLE
Personal Author(s) : Bartlett, Rodney J.
PDF Url : ADA306340
Report Date : 31 MAR 1996
Pagination or Media Count : 26
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.
Descriptors : *MATERIALS, *ENERGETIC PROPERTIES, *METASTABLE STATE, FREQUENCY, TRANSIENTS, VIBRATION, GLOBAL, MOLECULES, INTENSITY, NITROGEN, SURFACES, CHEMISTRY, PROPENES, OXIDATION, HYDROCARBONS, GROUND STATE, POTENTIAL ENERGY, OZONE, CYCLIC COMPOUNDS, OCTYL RADICALS, CYCLOPROPANES.
Subject Categories : Physical Chemistry
Distribution Statement : APPROVED FOR PUBLIC RELEASE