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.

Joel M.埃默里大学化学系的鲍曼 大学，由理论和 美国国家科学基金会的计算化学计划，用于计算研究 气相分子的反应动力学。四种特异性分子 目前正在利用这笔赠款研究各种程序。一个重要的方面 这项工作的一个重要特点是，它涉及到光与自由的相互作用， 分子;特别是，光解和 正在检查光剥离。另一个特别的和相当有价值的 工作的一个方面是，它的一个主要部分是在 与同一所大学的一名电子领域专家密切互动， 结构理论这种相互作用的结果是鲍曼教授 能够用势能面研究反应动力学， 都是基于对原子相互作用能的精确处理。 由于反应动力学理论研究的准确性 通常受到势能面精度的限制， 鲍曼教授对精确表面的接触大大减少了 本报告所支持的工作取得的结果的不确定性 格兰特. 正在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，特别是那些 发生在大气和燃烧过程中。在本工作中， 研究的光解离反应过程之一是 一种含有氯的分子，这种反应被认为是 参与了极地大气层的臭氧消耗。结果 从这项特别的研究中获得的信息可能会立即 对环境科学的重要性。