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

在这个项目中，由理论和计算化学项目支持，为HBCU学院之一的北卡罗来纳a&t大学的Bililign教授提供研究资金。Bililign教授将使用从头计算来获得自由金属原子电子激发态的性质。这些计算也将得到激发态金属原子与稀有气体原子和氢相互作用的某些价态和里德伯态的势能曲线。这些计算的目的有三个。首先是建立简单的解析模型势函数来描述金属-稀有气体在不同电子状态下的范德华键，并对所提出的键合模型进行检验。第二是了解在这些系统中发生的动态预解离过程。本工作的第三个方面旨在了解激光诱导碱金属-氢体系化学反应的动力学。所涉及的金属原子有Mg、Cd、Zn、Al、Si、Na和Li。在这个研究项目中，将进行第一性原理理论计算，以了解电子激发金属原子与闭壳稀有气体原子和氢相互作用形成弱结合配合物的机制。最终的结果是利用这些计算的结果来获得描述这些相互作用的解析模型势函数。这些计算结果有助于解释和理解激光光谱学中的一些实验，以及发生在放电激光系统和天体物理现象中的非平衡条件。

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.