Quantum Origin of Anomalous Isotope Effects

异常同位素效应的量子起源

• 批准号: 0842530
• 负责人: Dmitri Babikov
• 金额: $ 28.48万
• 依托单位: Marquette University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-06-01 至 2013-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0842530&HistoricalAwards=false
• 关键词: Quantum; Origin; Anomalous; Isotope; Effects

The focus of this project is on quantum dynamics studies of the recombination reaction of oxygen atoms (O) and molecular oxygen (O2) to form ozone (O3), in order to study the anomalously large isotopic enrichment of stratospheric ozone. A hierarchy of suitable approximations will be developed in order to reduce computational costs and still capture the associated quantum effects. The overall ozone formation process will be represented using a two-step energy transfer mechanism. The first step, formation of metastable ozone molecules (O3*), will be described with a fully quantum reactive scattering formalism. The second step, stabilization of O3* by third body collisions, will be treated using an approximate semi-classical method. This approach should provide a proper description of the zero-point energy effect during the first step and of symmetry effects during the second step. The project will involve partnerships with other theoretical and experimental groups in the U.S. and abroad.A better understanding of the anomalous isotope effects in O3 could lead to an improved understanding of its production and loss in the atmosphere. This award will provide for the education and training of a postdoctoral researcher and undergraduate students. Other broader impacts include public lectures focused on local and regional environmental issues, development of a graduate course on quantum chemistry and molecular dynamics, and integration of the research into undergraduate and graduate courses. This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).

该项目的重点是氧原子（O）和分子氧（O2）重组反应以形成臭氧（O3）的量子动力学研究，以研究平流层焦油的异常同位素富集。 为了降低计算成本并仍然捕获相关的量子效应，将开发合适近似值的层次结构。 总体臭氧形成过程将使用两步能量转移机制表示。 第一步是亚稳态臭氧分子（O3*）的形成，将用完全量子反应性散射形式形式描述。 第二步，将使用近似的半古典方法对O3*进行稳定。 这种方法应适当描述第一步中零点能量效应以及在第二步中的对称效应。 该项目将涉及与美国和国外的其他理论和实验组建立的伙伴关系。对O3中异常同位素效应的更好理解可能会提高人们对其大气中其生产和损失的了解。 该奖项将为博士后研究员和本科生的教育和培训提供。 其他更广泛的影响包括关注本地和区域环境问题的公开讲座，开发有关量子化学和分子动力学的研究生课程，以及将研究融入本科和研究生课程。该奖项是根据2009年《美国复苏与再投资法》（公法111-5）资助的。