Theoretical Studies of Molecular Interactions, Structure, Dynamics and Spectroscopy in Clusters and Condensed Matter

团簇和凝聚态分子相互作用、结构、动力学和光谱学的理论研究

• 批准号: 216940-2013
• 负责人: Peslherbe, Gilles
• 金额: $ 3.93万
• 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: 2014
• 资助国家: 加拿大
• 起止时间: 2014-01-01 至 2015-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=546482
• 关键词: Theoretical; Studies; Molecular; Interactions; Structure

With the recent advances in (ultrafast) spectroscopy, which now permit the observation of molecular systems in great detail and chemical reactions in real time, there is an ever increasing interest in theoretical studies of chemical reaction dynamics and thermodynamics, as they can predict, explain and guide experiments. In particular, molecular dynamics techniques allow the motion of atoms and molecules to be simulated at the microscopic level, providing invaluable information about the mechanism and kinetics of chemical reactions. These 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 and thermodynamics. 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，现在可以非常详细地观察分子系统和实时化学反应，人们对化学反应动力学和热力学的理论研究越来越感兴趣，因为它们可以预测、解释并指导实验。特别是，分子动力学技术允许在微观水平上模拟原子和分子的运动，提供有关化学反应机制和动力学的宝贵信息。这些研究至关重要，因为它们提供了通过电子结构理论（量子化学）计算的势能表面与化学动力学和热力学的实验测量之间的联系。在许多情况下，实验观察结果过于复杂，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。