Theoretical and Computational Studies of Molecular Dynamics

埃默里大学化学系的Joel M. Bowman教授获得了美国国家科学基金会理论与计算化学项目的资助，从事气相分子反应动力学的计算研究。该基金正在研究四种特定的分子过程。许多工作的一个重要方面是它涉及光与自由分子的相互作用；特别地，光解离和光脱离的过程正在被检查。这项工作的另一个特别和非常有价值的方面是，它的主要部分是在与同一所大学的电子结构理论专家密切互动的情况下进行的。这种相互作用的结果是，鲍曼教授能够研究基于原子相互作用能量精确处理的势能表面的反应动力学。由于反应动力学理论研究的准确性经常受到势能面准确性的限制，鲍曼教授对精确表面的访问大大减少了该资助下工作所得结果的不确定性。这项工作的长期目标是预测和解释重要的气相化学过程，特别是那些发生在大气和燃烧过程中的化学过程。在目前的工作中，研究了一种光解反应过程是针对含有氯的分子，这种反应被认为与极地大气的臭氧消耗有关。从这项特殊研究中获得的结果可能对环境科学具有直接的重要性。

Professor Joel M. Bowman at the Department of Chemistry, Emory University, is supported by a grant from the Theoretical and Computational Chemistry Program at NSF for the computational study of the reaction dynamics for gas phase molecules. Four specific molecular processes are being studied under this grant. An important aspect of much of the work is that it involves the interaction of light with free molecules; in particular, the processes of photodissociation and photodetachment are being examined. Another special and quite valuable aspect of the work is that a major part of it is being carried out in close interaction with an expert, at the same university, in electronic structure theory. The result of this interaction is that Professor Bowman is able to study reaction dynamics with potential energy surfaces which are based on accurate treatments of the atomic interaction energies. Since the accuracy of theoretical studies of the the reaction dynamics is often limited by the accuracy of the potential energy surfaces, Professor Bowman's access to accurate surfaces substantially reduces the uncertainties in the results obtained from the work supported under this grant. The long term goal of the work being carried out is to predict and explain important gas phase chemical processes, especially those which occur in the atmosphere and in combustion processes. In the present work, one of the photodissociation reaction processes examined is for a molecule which contains chlorine and this reaction is believed to be involved in the ozone depletion of the polar atmospheres. The results obtained from this particular study are likely to be of immediate importance for the Environmental Sciences.