Quantum Chemical Studies of Candidate High Energy Density Material Compounds

摘要

This report describes the development and application of ab initio quantumchemical methods that are especially relevant to the study of high-energy density materials species. Two major quantum chemical program systems, MESA and BROOKLYN, have been developed during the tenure of this research effort. Each of these development efforts was performed, in large part, at the Ballistic Research Laboratory (BRL) and The John Hopkins University. Here we report the results of quantum studies on molecular systems that are thought to be relevant to high-energy density material research. These include detailed descriptions of the electronic excited states of He2, the energy loss mechanisms for the He-H2 systems, detailed structural studies data for a series of triborane species, and analysis of the stability of four-atom metal clusters with molecular formulae B2Li2 and B2Be2, and a preliminary theoretical study of the energy storage potential of hydrogen halide-doped rare gas solids.