Radical Reactions Relevant to Atmospheric and Combustion Chemistry

科罗拉多州立大学的埃利奥特·伯恩斯坦得到了实验物理化学项目的支持，该项目研究与大气和燃烧化学相关的自由基-闭壳分子反应。具体来说，伯恩斯坦教授将研究温和氧化环境中普遍存在的自由基，如甲基、羟基和硝酸根，以及它们与乙烯的反应。他将首先在基电子态产生自由基-分子复合体，在基电子态，势垒高到足以抑制反应，然后光学激发复合体到激发(无势垒)电子态以启动反应。他将使用时间分辨光学/质谱学技术来跟踪反应。最后，将利用从头计算来生成反应势能面。这一系列研究的意义是多方面的。这些研究将提供有关反应动力学的重要细节；要研究的反应在燃烧和大气化学领域特别相关。团簇环境将产生在气相或体相中不易获得的独特细节，并将探索和开发在团簇中产生自由基的新技术。

Elliot Bernstein of Colorado State University is supported by the Experimental Physical Chemistry Program to study radical-closed shell molecule reactions relevant to atmospheric and combustion chemistry. Specifically, Prof. Bernstein will study radicals prevalent in mildly oxidizing environments such as methyl, hydroxy, and nitrate radicals and their reactions with ethylene. He will generate the radical-molecule complex initially in its ground electronic state, where the barrier is high enough to inhibit reaction, then optically excite the complex to an excited (barrier-less) electronic state to initiate reaction. He will employ time-resolved optical/mass spectrometric techniques to follow the reaction. Finally, ab initio calculations will be exploited to generate reaction potential energy surfaces. The implications of this line of research are many-fold. These studies will provide important details about reaction dynamics; the reactions to be studied are particularly relevant in the areas of combustion and atmospheric chemistry. The cluster environment will yield unique details not readily obtainable in the gas- or bulk-phase, and new techniques for generating radicals in clusters will be explored and developed.