Beyond Born-Oppenheimer: Chemical Dynamics on Multiple Potential Energy Surfaces

超越玻恩-奥本海默：多个势能面上的化学动力学

• 批准号: 0848110
• 负责人: Millard Alexander
• 金额: $ 40.5万
• 依托单位: University of Maryland, College Park
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-02-01 至 2012-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0848110&HistoricalAwards=false
• 关键词: Beyond; Born; Oppenheimer; Chemical; Dynamics

Millard Alexander of the University of Maryland, College Park is supported by an award from the Theoretical and Computational Chemistry program within the Division of Chemistry for the development of theoretical tools to investigate, with high accuracy, reactions occurring on multiple coupled potential energy surfaces. Fully-quantum reactive scattering calculations are used to study the effects of spin-orbit branching in the products of elementary reactions. Among the reactions studied are several of atmospheric interest: the reactions of atomic oxygen and atomic fluorine with hydrogen chloride. This work is crucial to interpreting and challenging a large number of existing, detailed experimental investigations.The research has a broad impact through application to atmospheric, combustion and interstellar chemistry and involves international collaborations with leading theoretical and experimental chemists from Europe and Asia. Alexander also freely distributes several computer codes developed in his research group.

马里兰州大学帕克分校的Millard亚历山大获得了化学系理论和计算化学项目的奖项，用于开发理论工具，以高精度研究发生在多个耦合势能表面上的反应。 利用全量子反应散射计算研究了基元反应产物中的自旋轨道分支效应。在所研究的反应中，有几个与大气有关：原子氧和原子氟与氯化氢的反应。这项工作对于解释和挑战大量现有的详细实验研究至关重要。该研究通过应用于大气，燃烧和星际化学产生了广泛的影响，并涉及与欧洲和亚洲领先的理论和实验化学家的国际合作。亚历山大还免费分发了他的研究小组开发的几个计算机代码。