Scattering and Predissociation Dynamics of Van der Waals Complexes

范德华配合物的散射和预解离动力学

• 批准号: 9707670
• 负责人: Henning Meyer
• 金额: $ 25.82万
• 依托单位: University of Georgia Research Foundation Inc
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-09-01 至 2001-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9707670&HistoricalAwards=false
• 关键词: Scattering; Predissociation; Dynamics; Van; der

Henning Meyer of the University of Georgia is supported by the Experimental Physical Chemistry Program and the Office of Multidisciplinary Activities to investigate the structure and dynamics of van der Waals complexes using high resolution near infrared spectroscopy in combination with counterpropagating pulsed molecular beam scattering. The van der Waals complexes to be studied contain an infrared chromophore and a monomer amenable to state-specific multiphoton ionization. Thus vibrational excitation of the monomer can result in predissociation of the complex, and by detecting the fragments, Meyer will measure fundamental and overtone cluster bands with rotational resolution. From these measurements, he will gain information on the fragment velocity and angular momentum anisotropies as well as the state correlation, the dissociation energy of the complex, and state-specific cross sections for the monomers. Ultimately, from these experiments he will derive the multidimensional potential energy surface. The PI will carry out a parallel theoretical effort: ab-initio electronic structure calculations and quantum mechanical solutions to the bound state and scattering problems. The interest in molecular clusters has been motivated largely by the prospect of developing a more detailed understanding of bulk matter through the access to direct quantum specific information on finite sized cluster systems. Dimers are of particular importance as the first step towards describing bulk material at a molecular level. Their structure and dynamics can be described in terms of a multidimensional potential energy surface which is crucial to a variety of very active research areas like the molecular modeling of solvent effects and biomolecules. The concept of a potential energy surface is also the basis for the theoretical description of bimolecular reactions and vibrational energy transfer, and therefore it plays a key role in the modeling of such diverse gas phase processes as combustion, atmospheric warming and pollution due to the release of man-made substances.

格鲁吉亚大学的亨宁·迈耶得到了 实验物理化学计划和办公室 多学科活动，以调查的结构和动态 货车德瓦耳斯配合物的高分辨近红外光谱研究 与反向传播脉冲分子束散射相结合。 待研究的货车范德瓦耳斯配合物含有红外发色团 和一种适合于状态特异性多光子电离的单体。 因此 单体的振动激发可导致 通过检测碎片，Meyer将测量 具有旋转分辨率的基频和泛音簇带。 从 通过这些测量，他将获得有关碎片速度的信息， 角动量各向异性以及状态关联， 复合物的离解能，以及 单体。 最终，从这些实验中，他将得出 多维势能面 PI将执行一个 平行理论工作：从头计算电子结构 以及束缚态和散射的量子力学解 问题 对分子团簇的兴趣主要是由 发展对散装物质更详细了解的前景 通过获取有限大小的直接量子特定信息 集群系统 二聚体是特别重要的第一步 在分子水平上描述大块物质。 它们的结构 动力学可以用多维势来描述 能量表面对各种非常活跃的研究至关重要 比如溶剂效应和生物分子的分子建模。 势能面的概念也是 双分子反应和振动能的理论描述 转移，因此它在建模中起着关键作用， 不同的气相过程，如燃烧、大气变暖和 由于人为物质的释放而造成的污染。