Interactions in the Entrance and Exit Channels of Chemical Reactions

化学反应入口和出口通道的相互作用

• 批准号: 0078533
• 负责人: Maria Szczesniak-Bryant
• 金额: $ 27.47万
• 依托单位: Oakland University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-08-01 至 2004-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0078533&HistoricalAwards=false
• 关键词: Interactions; Entrance; Exit; Channels; Chemical

Maria Szczesniak-Bryant and Grzegorz Chalasinski of Oakland University are supported by a grant from the Theoretical and Computational Chemistry Program to study, using ab initio theory, the effect of the long-range region of potential energy surfaces on chemical reactions. The specific reactions that are to be studied are those of chlorine atoms with hydrogen molecules and hydrogen chloride and hydroxyl radicals with hydrogen molecules. This variously includes open-shell atoms and open and closed shell diatomic molecules, in the open shell cases involving multiple surfaces. The influence of the different components of the interaction energy (electrostatic, exchange, induction and dispersion) will be investigated to determine the physical origin of the interactions and to understand the influence of the early stages of a chemical reaction on the overall reactivity.The way chemicals react is controlled by the energy of the interaction between the reacting species, and between the product species, and thus is of general importance to much of chemistry. Here the interaction at large distances will be explored theoretically to determine its influence on the overall reactivity by orienting the species or trapping them prior to overcoming barriers.

奥克兰大学的Maria Szczesniak-Bryant和Grzegorz Chalasinski得到了理论与计算化学项目的资助，利用从头算理论研究了势能面长程区域对化学反应的影响。要研究的具体反应是氯原子与氢分子、氯化氢和氢氧自由基与氢分子的反应。这包括开壳层原子以及开壳层和闭壳层双原子分子，在开壳层的情况下涉及多个表面。将研究相互作用能的不同组成部分（静电、交换、感应和分散）的影响，以确定相互作用的物理起源，并了解化学反应早期阶段对总体反应活性的影响。化学反应的方式是由反应物质之间和产物之间相互作用的能量所控制的，因此对化学的许多方面都具有普遍的重要性。在这里，将从理论上探讨远距离的相互作用，以确定其对总体反应性的影响，通过定向物种或在克服障碍之前捕获它们。