Theoretical Study of Novel Bonding in Molecules: Metastable Molecular Fuels.

摘要

The goal of this program is to theoretically evaluate compounds comprised of first row-atoms that might serve as the basis of new propulsion schemes. This theoretical work is based on the premise that species which show promise as high energy density materials may exhibit novel bonding mechanisms which distinguish them from conventional stable molecules. Two, possibly overlapping, categories of species have been considered: (1) electron deficient compounds, which are certain compounds of B and Be not having sufficient valence electrons to distribute two per chemical bond, and (2) mixed metal clusters of the form LisubnBsubmHsubk. A comprehensive study of the electron deficient compound BHsub4 as well as results for the mixed metal clusters Lisub3Be and Lisub3B is presented. In addition, results for the excited states and correlation diagram of BHsub2 obtained in support of the experimental program at Phillips Laboratory are detailed. Preliminary Isubsp estimates, used in program planning as well as calculations exploring the 'superalkali-superhalogen' concept that was judged not to be promising are summarized.