Theoretical Study of Novel Bonding in Molecules: Metastable Molecular Fuels
Abstract
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 Li(n)B(m)H(k). A comprehensive study of the electron deficient compound BH4 as well as results for the mixed metal clusters Li3Be and Li3B is presented. In addition, results for the excited states and correlation diagram of BH2 obtained in support of the experimental program at Phillips Laboratory are detailed. Preliminary Isp estimates, used in program planning as well as calculations exploring the 'superalkali-superhalogen' concept that was judged not to be promising are summarized.
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 01, 1994
- Accession Number
- ADA277807
Entities
People
- Roberta P. Saxon
Organizations
- SRI International