Quantum Chemical Study of Rare Gas/Halide Interactions as a Model for High Energy Density Material. 1. Transition Properties in HC1

As an extension of our earlier studies of rare gas Rg atomic and molecular interactions Chablowski et al. 1989, we begin this preliminary theoretical treatment of the Rg-halide interactions by studying the electronic states and electronic transition probabilities between electronic states in HC1. This information will be necessary to understand the results from future studies where we will explicity include xenon atoms with the HC1, producing electronic states that are mixtures of xenon and HC1. It is also of interest to determine what effect the use of effective core potentials has on predicting known experimental molecular properties as well as properties predicted by other ab initio studies. Quantum chemical calculations are performed on the ground and excited states of HC1, including Effective Core Potentials ECPs Wadt and Hay 1985, State Averaged-Complete Active Space MCSCF SA-CASSCF for generating state averaged molecular orbitals MOs, and configuration interaction CI calculations to obtain the final electronic state wave functions.