Theoretical and Computational Studies of Molecular Dynamics

分子动力学的理论与计算研究

• 批准号: 9423162
• 负责人: Joel Bowman
• 金额: $ 16.2万
• 依托单位: Emory University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-05-01 至 1999-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9423162&HistoricalAwards=false
• 关键词: Theoretical; Computational; Studies; Molecular; Dynamics

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.

埃默里大学化学系的乔尔·M·鲍曼（Joel M. Bowman）教授得到了NSF理论和计算化学计划的赠款，用于对气相分子的反应动力学计算研究。根据这笔赠款，正在研究四个特定的分子过程。大部分工作的一个重要方面是，它涉及光与游离分子的相互作用。特别是，正在研究光解离并进行光检查的过程。这项工作的另一个特殊且非常有价值的方面是，它的主要部分是与同一大学，电子结构理论的专家密切互动。这种相互作用的结果是，鲍曼教授能够使用基于原子相互作用能量准确处理的势能表面研究反应动力学。 由于对反应动力学的理论研究的准确性通常受到势能表面的准确性的限制，因此鲍曼教授对准确表面的访问大大降低了从该赠款支持的工作中获得的结果中的不确定性。 进行的工作的长期目标是预测和解释重要的气相化学过程，尤其是在大气和燃烧过程中发生的气相化学过程。在目前的工作中，所检查的光解离反应过程之一是用于含有氯的分子，据信这种反应参与极性大气的臭氧消耗。从这项特定研究中获得的结果可能对环境科学至关重要。