Untangling the Energetics and Dynamics of Reactions of Ground State Silylidyne Radicals with Hydrocarbon Molecules

化学系化学结构、动力学和机理A项目（CSDM-A）将利用这一奖项支持夏威夷大学的Ralf I. Kaiser教授的一个项目，该项目将研究双原子硅与碳氢化合物分子反应的机理和能量学。这些实验将通过气相反应分子的交叉光束并允许它们相互作用来进行。实验将与复杂的计算研究相结合，为这些反应提供力学和热力学数据。由于含有硅的分子是星际环境的重要组成部分，预计这个项目将使我们对天体化学的理解取得重大进展。与这些研究有关，首席研究员将组织关于星际和气相化学的专题讨论会。本研究将利用交叉分子束实验研究双原子自由基水飞烷（SiH）的能量学、动力学和势能表面。从这些实验中得到的数据将与从头算和准经典轨迹（QCT）计算相结合，以确定反应机制，产物和中间体的结构以及在广泛的碰撞能量范围内的热力学。这些研究将使水飞蓟烷自由基（SiH）的化学动力学与等电子甲基苯乙烯自由基（CH）的化学动力学进行比较。

With this renewal award, the Chemical Structure, Dynamics and Mechanisms A Program (CSDM-A) of the Division of Chemistry supports Professor Ralf I. Kaiser of the University of Hawaii in a project that will investigate the mechanism and energetics of the reactions of a diatomic silicon species with hydrocarbon molecules. These experiments will be carried out by crossing beams of the reacting molecules in the gas phase and allowing them to interact. Experiments will be combined with sophisticated computational studies to provide mechanistic and thermodynamic data for these reactions. Since molecules containing silicon are important components of the interstellar environment, significant advances in our understanding of astrochemistry are predicted to result from this project. In connection with these studies, the principal investigator will organize symposia on interstellar and gas phase chemistry. The proposed research will investigate the energetics, dynamics, and potential energy surfaces of the diatomic radical, silylidyne (SiH), with hydrocarbon molecules employing crossed molecular beam experiments. The data resulting from these experiments will be combined with ab initio and quasi classical trajectory (QCT) calculations to determine reaction mechanisms, the structure of products and intermediates and thermodynamics over a broad range of collision energies. These studies will enable a comparison of the chemical dynamics of the silylidyne radical (SiH) with those of the isoelectronic methylidyne radical (CH).