Theoretical studies of molecular interactions, chemical reactions and spectroscopy

分子相互作用、化学反应和光谱学的理论研究

• 批准号: 216940-2008
• 负责人: Peslherbe, Gilles
• 金额: $ 4.74万
• 依托单位: Concordia University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2012
• 资助国家: 加拿大
• 起止时间: 2012-01-01 至 2013-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=514165
• 关键词: Theoretical; studies; molecular; interactions; chemical

With the recent advances in ultrafast spectroscopy, which now permit the observation of chemical reactions in real time, there is an ever increasing interest in theoretical studies of chemical reaction dynamics, as they can predict, explain and guide experiments. In particular, molecular dynamics techniques allow the motions of atoms and molecules to be simulated at the microscopic level, providing invaluable information about the mechanism and kinetics of chemical reactions. Dynamical studies are essential since they provide a link between potential energy surfaces calculated by electronic structure theory (quantum chemistry) and experimental measurements of chemical dynamics. In many instances, experimental observables are too convoluted to explain and understand without the help of theory. Furthermore, connection with experiment is crucial for assessing the reliability of computer simulations and theoretical models, which, in turn can be used to improve our fundamental understanding of chemistry.

随着超快光谱学的最新进展，人们对化学反应动力学的理论研究越来越感兴趣，因为它们可以预测、解释和指导实验。特别是，分子动力学技术可以在微观水平上模拟原子和分子的运动，提供关于化学反应机理和动力学的宝贵信息。动力学研究是必不可少的，因为它们提供了由电子结构理论(量子化学)计算的势能面与化学动力学的实验测量之间的联系。在许多情况下，实验观测数据过于复杂，如果没有理论的帮助就无法解释和理解。此外，与实验的联系对于评估计算机模拟和理论模型的可靠性至关重要，这反过来又可以用来提高我们对化学的基本理解。