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).

该项目的重点是对氧原子（O）和分子氧（O2）复合形成臭氧（O3）的反应进行量子动力学研究，以研究平流层臭氧中同位素的大量富集。 将开发一个合适的近似层次，以减少计算成本，并仍然捕捉相关的量子效应。 整个臭氧形成过程将采用两步能量转移机制。 第一步，形成亚稳态的臭氧分子（O3*），将被描述与一个完全量子反应散射形式主义。 第二步，稳定的O3* 的第三体碰撞，将使用近似半经典方法处理。 这种方法应该提供一个适当的描述零点能量效应在第一步和对称性效应在第二步。 该项目将涉及与美国和国外的其他理论和实验小组的合作。更好地了解O3中的异常同位素效应可能会导致更好地了解其在大气中的产生和损失。 该奖项将提供博士后研究人员和本科生的教育和培训。 其他更广泛的影响包括侧重于当地和区域环境问题的公开讲座，量子化学和分子动力学研究生课程的开发，以及将研究纳入本科和研究生课程。该奖项是根据2009年美国复苏和再投资法案（公法111-5）资助的。