Photoinduced Reaction Dynamics in Weakly Bound Complexes

弱结合配合物中的光诱导反应动力学

• 批准号: 0200968
• 负责人: Anne McCoy
• 金额: $ 29.4万
• 依托单位: Ohio State University Research Foundation -DO NOT USE
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-07-01 至 2006-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0200968&HistoricalAwards=false
• 关键词: Photoinduced; Reaction; Dynamics; Weakly; Bound

Anne McCoy of the Ohio State University is supported by the Theoretical and Computational Chemistry Program to investigate photoinitiated processes in weakly bound clusters theoretically. The following three categories of processes will be examined: (1) ultraviolet photodissociation of binary complexes in which the dissociation induces a bimolecular reaction, (2) reaction dynamics photoinduced in complexes by vibrationally exciting one of the cluster molecules, and (3) cluster size effects on transition state dynamics of IHI clustered with argon atoms and the photodissociation of water clusters with argon atoms. Studies of photoinitiated processes in clusters pose serious challenges theoretically and computationally. A significant component of this research will involve developing approximate approaches that will enable treatments of at least some of the degrees of freedom classically in the dynamics studies, as well as investigating hybrid quantum/classical methods for propagating the dynamics. Clusters of molecules provide a laboratory through which interactions between molecules can be examined both experimentally and theoretically. Clusters cannot be considered simply as the sum of their constituent molecules, as the cluster environment generally changes chemical reactions of the complexed molecules. This research will explore theoretically cluster chemical reactions, many of which can be compared to related experimental results of current interest.

州立大学俄亥俄州的Anne麦考伊在理论和计算化学计划的支持下，从理论上研究了弱结合团簇中的光引发过程。 研究了以下三类过程：（1）二元复合物的紫外光解离，其中解离诱导双分子反应，（2）通过振动激发其中一个簇分子在复合物中光诱导的反应动力学，（3）簇尺寸对氩原子簇合的IHI过渡态动力学和氩原子簇合的水簇合物的光解离的影响。 团簇中光引发过程的研究在理论和计算上都面临着严峻的挑战。 这项研究的一个重要组成部分将涉及开发近似的方法，使治疗的至少一些自由度的经典动力学研究，以及调查混合量子/经典方法传播的动态。分子簇提供了一个实验室，通过它可以从实验和理论上研究分子之间的相互作用。 团簇不能简单地被认为是其组成分子的总和，因为团簇环境通常会改变复合分子的化学反应。 本研究将从理论上探讨团簇化学反应，其中许多可以与当前感兴趣的相关实验结果进行比较。