EAGER: Development of new methods for the study of chemical dynamics on multiple potential energy surfaces in complex chemical systems

EAGER：开发复杂化学系统中多个势能表面化学动力学研究的新方法

• 批准号: 0930443
• 负责人: Millard Alexander
• 金额: $ 13.38万
• 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: 2009
• 资助国家: 美国
• 起止时间: 2009-08-01 至 2011-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0930443&HistoricalAwards=false
• 关键词: EAGER; Development; new; methods; study

This proposal will be awarded using funds made available by the American Recovery and Reinvestment Act of 2009 (Public Law 111-5), and meets the requirements established in Section 2 of the White House Memorandum entitled, Ensuring Responsible Spending of Recovery Act Funds, dated March 20, 2009. I also affirm, as the cognizant Program Officer, that the proposal does not support projects described in Section 1604 of Division A of the Recovery ActMillard Alexander of the University of Maryland is supported by an EAGER award from the Theoretical Chemistry and Computational program to conduct exploratory research on advanced methods for the study of chemical dynamics of multiple potential energy surfaces in complex chemical systems. Much interesting chemistry involves radicals, molecules with unfilled electronic shells. The interaction of a radical with another atom or molecule has, therefore, an electronic directionality - an electronic anisotropy - so that the complete description involves more than one potential energy surface. The research involves the determination of interaction potentials that describe correctly the interactions between open-shell atomic and molecular radicals with extended systems, and how small-molecule dissociation and small radical recombination are modified by interactions with nearest-neighbor solvent molecules. Alexander is exploring methods to extend quantum and classical rate theory to situations where more than one electronic state is involved. This involves extending a path-integral based quantum description of the system to include a full set of position (or momentum) states for each different electronic state. This research has potential impact in many technological important areas including combustion, materials processing, plasmas and remediation chemistry.

该提案将使用2009年美国复苏和再投资法案（公法111-5）提供的资金，并符合2009年3月20日白宫备忘录第2节的要求，题为“确保负责任的复苏法案资金支出”。我也确认，作为认知项目官员，该提案不支持恢复行动A部1604节中描述的项目。马里兰大学的米勒德·亚历山大获得了理论化学和计算项目的EAGER奖，用于对复杂化学系统中多个势能表面的化学动力学研究的先进方法进行探索性研究。很多有趣的化学都涉及到自由基，即电子壳层未填满的分子。因此，自由基与另一个原子或分子的相互作用具有电子方向性——电子各向异性——因此，完整的描述涉及多个势能面。该研究包括确定正确描述开壳原子和分子自由基与扩展体系之间相互作用的相互作用势，以及如何通过与最近邻溶剂分子的相互作用来修饰小分子解离和小自由基重组。亚历山大正在探索将量子和经典速率理论扩展到涉及多个电子状态的情况的方法。这涉及扩展基于路径积分的系统量子描述，以包括每个不同电子状态的全套位置（或动量）状态。这项研究在燃烧、材料加工、等离子体和修复化学等许多重要技术领域具有潜在的影响。