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

分子之间和分子内单个原子之间的力是气体、液体和固体的大多数物理和化学性质的原因，它们控制着大气和其他环境中分子碰撞的能量交换。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，原则上可以被反转，以产生对这些力的详细了解。 拟议的工作的一个中心主题是开发和应用的理论和计算方法，从实验数据中提取这样的信息，并预测其他分子现象使用所得的知识分子间势能函数。

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.