Quantum Chemical Study of Rare Gas/Halide Interactions as a Model for High Energy Density Material: 2. The Interaction of Hydrogen Chloride with the Rare Gas Xenon
Abstract
Electronic transitions from laser excitation have produced charge transfer (CT) reactions in doped xenon solids, which in turn generate spatially separated, long-lived, dipolaron states. These quasi-stable separated charges have been as an energy storage mechanism in the study of high-energy density materials. In a previous study, we performed calculations on selected singlet electronic state of HC1, and in this study we investigate the character of the low-lying singlet electronic states in the systems Cl + Xe and HC1 + Xe. The results show at least one excited electronic state which is ionic in nature and could serve as a CT state. It is also known from experimentation that following excitation into the CT state, the H-Cl bond is ruptured. The CT state located in this study is described primarily by a molecular orbital with sigma-antibonding character in the H-Cl bonding region. This CT state would therefore provide both a charge transfer mechanism and a means for weakening or breaking the H-Cl bond consistent with experimental observations. In this report, we also provide potential energy surfaces and electronic transition probabilities as a function of R(HC1...Xe) for a linear arrangement. Electronic states, Charge transfer, High-energy density materials, Rare gas (Rg)/halides, Quantum chemistry.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 01, 1994
- Accession Number
- ADA286385
Entities
People
- Cary F. Chabalowski
- George F. Adams
Organizations
- United States Army Research Laboratory