Untangling the Energetics and Dynamics of Reactions of Ground State Silicon Atoms with Small Hydrocarbon Radicals

在这个奖项，由化学系的化学结构，动力学和机制计划资助，夏威夷大学的Kaiser教授和他的研究生将解开小有机硅分子形成中涉及的能量学，动力学和势能表面（PES）。为了实现这些目标，Kaiser教授和他的同事将在无烃交叉分子束机器中研究基态硅原子与小烃基在单次碰撞条件下的能量依赖性化学反应动力学。该装置采用了一个通用的，可旋转的角分辨飞行时间质谱检测器，具有硬和软电子碰撞电离以及激光诱导荧光（LIF）检测。通过进行这些交叉分子束实验，并将结果与从头算和准经典轨道（QCT）计算相结合，与Head-Gordon教授（加州大学伯克利分校）合作，可以提取化学动力学，反应机制，产物，中间体，能量学，分支比和小有机硅分子形成的结构。除了解开迄今为止探索不足的原子自由基反应的化学动力学的目标外，拟议的研究可能会通过改善对星际介质中小有机硅分子的形成和作用的理解来影响其他领域（天体化学）;化学气相沉积过程（材料科学）;并为主族元素的化学键提供了新的见解将通过对高中教师的外联活动和让本科生参与反应动力学和天体化学方面的实践活动，实现研究与教育的一体化。来自代表性不足的群体，如当地夏威夷人的学生将特别鼓励参加。此外，PI还将在檀香山举行的2010年太平洋化学大会上组织一次关于天体化学的跨学科会议。

In this award, funded by the Chemical Structure, Dynamics and Mechanisms Program of the Division of Chemistry, Professor Kaiser of the University of Hawaii at Manoa and his graduate students will untangle the energetics, dynamics, and potential energy surfaces (PESs) involved in the formation of small organo silicon molecules. To achieve these goals, Professor Kaiser and his colleagues will investigate the energy-dependent chemical reaction dynamics of ground state silicon atoms with small hydrocarbon radicals under single collision conditions in a hydrocarbon-free, crossed molecular beam machine. This setup incorporates a universal, rotatable angular resolved time-of-flight mass spectrometric detector with hard and soft electron impact ionization as well as laser induced fluorescence (LIF) detection. By conducting these crossed molecular beam experiments and combining the results with ab initio and quasi classical trajectory (QCT) calculations in collaboration with Professor Head-Gordon (UC Berkeley), the chemical dynamics, reaction mechanisms, products, intermediates, energetics, branching ratios, and enthalpies of formation of small organo silicon molecules can be extracted. Aside from the goal of unraveling the chemical dynamics of hitherto poorly explored atom-radical reactions, the proposed studies may impact other areas through an improved understanding of the formation and role of small organo silicon molecules in the interstellar medium (astrochemistry); in chemical vapor deposition processes (material sciences); and in providing new insights into chemical bonding of main group elements (physical organic chemistry).Integration of research and education will be achieved by outreach to high school teachers and involving undergraduate students in hands-on activities in reaction dynamics and astrochemistry. Students from underrepresented groups such as local Hawai'ians will be particularly encouraged to participate. In addition, the PI will organize an interdisciplinary session on astrochemistry at the Pacifichem 2010 in Honolulu.