Ab Initio Studies of Metal-Rare-gas and Metal-Hydrogen Interaction Potentials

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In this project, supported by the Theoretical and Computational Chemistry program, provides research funds to Professor Bililign at North Carolina A&T University, one of the HBCU colleges. Professor Bililign will use ab initio calculations to obtain properties of electronically excited states of free metal atoms. These calculations will also yield potential energy curves of some valence and Rydberg states of excited metal atoms interacting with rare gas atoms and hydrogen. The purpose of these calculations is threefold. The first is to develop simple analytical model potential functions to describe the metal-rare gas van der Waals bonding in different electronic states and to test the model suggested for the bonding. The second is to understand dynamical pre-dissociation processes which occur in some of these systems. The third aspect of this work aims to understand the reaction dynamics in laser induced chemical reactions of alkali metal-hydrogen systems. The metal atoms involved are Mg, Cd, Zn, Al, Si, Na and Li. In this research program first principles theoretical calculations will be performed to understand the mechanism by which electronically excited metal atoms interact with closed shell rare gas atoms and hydrogen to form weakly bound complexes. The end result is to use the results of these calculations to obtain analytical model potential functions which describe these interactions. The results of these calculations help provide an interpretation and understanding of some experiments in laser spectroscopy, as well as the non-equilibrium conditions that occur in electrical discharge laser systems and astrophysical phenomena.