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

在这个项目中，由理论和计算 化学计划，提供研究资金，以教授Bililign在 北卡罗来纳州AT大学，HBCU学院之一。 教授 Bilign将使用从头计算来获得的性质 自由金属原子的电子激发态。 这些计算 也会产生一些价态的势能曲线， 激发态金属原子与稀有气体原子相互作用， 氢气 这些计算的目的有三个。 一是 开发简单的分析模型势函数来描述 不同电子态的金属-稀有气体货车范德华键， 以测试为粘合建议的模型。 二是了解 其中一些中发生的动态预解离过程 系统. 这项工作的第三个方面旨在了解反应 激光诱导碱金属-氢化学反应动力学 系统. 所涉及的金属原子是Mg、Cd、Zn、Al、Si、Na和Li。 在这项研究计划中，第一原理理论计算将 以了解电子激发的机制， 金属原子与封闭壳层稀有气体原子和氢相互作用， 形成弱结合复合物。 最终结果是使用 这些计算获得分析模型势函数， 描述这些互动。 这些计算的结果有助于 提供了一些激光实验的解释和理解 光谱学，以及发生在 放电激光系统和天体物理现象。

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.