Nonadiabatic and quantum effects in chemical dynamics

化学动力学中的非绝热效应和量子效应

• 批准号: 1213332
• 负责人: Millard Alexander
• 金额: $ 42.9万
• 依托单位: University of Maryland, College Park
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-06-01 至 2016-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1213332&HistoricalAwards=false
• 关键词: Nonadiabatic; quantum; effects; chemical; dynamics

Millard Alexander is supported by an award from the Chemical Theory, Models and Computational Methods program in the chemistry division to use quantum mechanics to investigate how chemical reactions involving molecular free radicals occur on multiple potential energy surfaces (PES's), with a particular focus on elementary reactions of wide experimental interest. The unique methodology developed by Alexander and coworkers is crucial for interpreting and challenging ongoing experimental investigations. These methods provide one of the most advantageous ways to carry out highly accurate state-to-state calculations on the dynamics of chemical reactions involving multiple PES's. Alexander is extending this approach to simulate the dynamics of more complex open-shell systems and also developing novel quantum mechanical finite-element based approaches to treat the collision dynamics and visualize the results, portraying the spatial behavior of the wavefunctions for reactive collisions and the spatial evolution of the quantum analogue of how a chemical reaction "flows" over a potential energy surface. Another research project focuses on how temporary trapping of collision partners manifests itself in quantum ?resonances?, which can be probed by novel experiments involving collisions of cold atoms. Molecular free radicals play a key role in many chemical environments, including combustion, propulsion, materials processing, plasmas, and remediation chemistry. Alexander's research provides a foundation for understanding the results of recent experiments, as well as important chemical processes in the atmosphere, interstellar gas clouds and cold chemistry. The Alexander group freely distributes computer codes and advanced instructional modules in collision dynamics and quantum chemistry.

米勒德·亚历山大得到了化学部化学理论、模型和计算方法计划颁发的奖项的支持，该奖项旨在使用量子力学来研究涉及分子自由基的化学反应是如何在多个势能面(PES)上发生的，特别关注广泛实验感兴趣的基本反应。亚历山大和他的同事开发的独特方法对于解释和挑战正在进行的实验研究至关重要。这些方法提供了对涉及多个PES的化学反应动力学进行高精度状态到状态计算的最有利方法之一。Alexander正在将这种方法扩展到模拟更复杂的开壳系统的动力学，并开发基于量子力学有限元的新方法来处理碰撞动力学并将结果可视化，描绘了反应碰撞波函数的空间行为，以及化学反应如何在势能表面上流动的量子模拟的空间演变。另一个研究项目专注于碰撞伙伴的临时捕获如何在量子共振中表现出来，这可以通过涉及冷原子碰撞的新颖实验来探索。分子自由基在许多化学环境中起着关键作用，包括燃烧、推进、材料加工、等离子体和修复化学。亚历山大的研究为理解最近的实验结果以及大气、星际气体云和冷化学中的重要化学过程提供了基础。Alexander小组免费分发计算机代码和碰撞动力学和量子化学方面的高级教学模块。