Theoretical Studies of Rare Gas Halide Systems
Abstract
The purpose of this task is to determine viable high energy density (HED) materials for use as energy storage media in rockets. The approach is to use theoretical and computational chemistry techniques to determine what materials will have the best chance of success in meeting these goals. Calculations on the potential energy surfaces of the ground electronic state of ArH and several of its excited states, as well as the potential energy curve of ArH(+) are discussed. The need for a basis set that is both small enough to be tractable and large enough to include adequate polarizing functions to describe the long-range interaction in ground state ArH is also presented. These calculation were performed to aid in understanding the mechanisms by which energy can be stored by stabilizing a proton in a rare gas matrix. Plans for expansion of this work are discussed as is the effort expended in getting state-of-the-art-molecular electronic structure algorithms to work on the Cray-2 computer. Keywords: Argon; Hydrogen; Potential energy curves; Theoretical calculations; Basic sets; Configuration interaction; Complete active space Atom atom interactions.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 01, 1988
- Accession Number
- ADA203985
Entities
People
- Marcy Rosenkrantz
Organizations
- University of Dayton