Spectra, dynamics of intermolecular forces in small molecules and molecular clusters

小分子和分子簇中分子间力的光谱、动力学

• 批准号: 6750-2009
• 负责人: LeRoy, Robert
• 金额: $ 5.06万
• 依托单位: University of Waterloo
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2009
• 资助国家: 加拿大
• 起止时间: 2009-01-01 至 2010-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=420311
• 关键词: Spectra; dynamics; intermolecular; forces; small

The forces between molecules and between the individual atoms within a molecule are responsible for most physical and chemical properties of gases, liquids and solids, and they govern the exchange of energy by molecular collisions in the atmosphere and other environments. The best experimental probe of such interactions is the discrete high resolution spectroscopy of pairs of interacting atoms and molecules. In particular, experimental observations of the particular patterns of "colours" (or wavelengths) of light absorbed or emitted by a particular molecular species can in principle be inverted to yield a detailed knowledge of these forces. A central theme of the proposed work is the development and application of theoretical and computational methods for extracting such information from experimental data, and for predicting other molecular phenomena using the resulting knowledge of intermolecular potential energy functions.

分子之间和分子内单个原子之间的力决定了气体、液体和固体的大部分物理和化学性质，它们控制着大气和其他环境中分子碰撞产生的能量交换。这种相互作用的最佳实验探针是相互作用的原子和分子对的离散高分辨率光谱。特别是，对特定分子吸收或发射的光的“颜色”（或波长）的特定模式的实验观察，原则上可以反向得出这些力的详细知识。所提出的工作的中心主题是理论和计算方法的发展和应用，用于从实验数据中提取此类信息，并利用分子间势能函数的所得知识预测其他分子现象。