Theoretical Investigations of HEDM
Abstract
The computational and theoretical chemistry group in the Propulsion Sciences Division at the Air Force Research Laboratory (AFRL) is engaged in several projects that support experimental research in the high energy density matter (HEDM) program. The spectral theory of chemical binding continues to be developed and implemented, providing a new framework for constructing adiabatic potential-energy surfaces for aggregates of interacting atomic or molecular species and giving insights into the structural and spectroscopic properties of HEDM-seeded cryogenic propellants. Preliminary applications to metal-doped rare gas matrices, such as sodium and aluminum atoms in argon, are invaluable to guiding theoretical understanding and computational implementation of the method. Secondly, calculations of structures and infrared spectra are assisting in the identification of new HEDM and other molecules produced by co-deposition of argon with the vapor from high-temperature evaporation of elemental powders, such as carbon and boron. Several new BmCn and Cn species (m = 1-4; n = 2-13) have been produced; the first identification of cyclic forms of small neutral polycarbons (C6 and C8) are notable accomplishments made possible by close interaction between theoreticians and experimentalists. Thirdly, the structures, spectra, and thermodynamic properties of proposed and synthesized new oxidizers, fuels, and monopropellants are also being calculated. An overview and highlights of these efforts are presented in this report, with further details on specific topics provided in other contributions to these proceedings.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 24, 1998
- Accession Number
- ADA397982
Entities
People
- Jeffrey A. Sheehy
- Jeffrey D. Mills
- Jerry A. Boatz
- Peter W. Langhoff
Organizations
- Air Force Research Laboratory