Inter- and Intra-molecular interactions probed by electron momentum spectroscopy.

高分辨率电子动量谱（EMS）将用于研究复杂取向有机物质的键合（分子内相互作用）。这将使我们能够结合密度泛函理论计算来评估这些计算中使用的基集和交换相关（XC）泛函，从而有可能使量子化学家构建更精确的XC泛函和基集。由于化学主要发生在溶液中，未来将越来越多地关注溶剂化物质。因此，我们也开始用我们最近开发的“簇”EMS光谱仪对溶剂化物质的电子波函数进行EMS研究。这将提供涉及分子间相互作用的电子波函数的第一个数据。

High-resolution electron momentum spectroscopy (EMS) will be used to study bonding (intra-molecular interactions) in complex oriented organic species. This will allow us, in conjunction with density functional theory calculations, to evaluate the basis sets and exchange-correlation (XC) functionals employed in those calculations, thereby potentially enabling quantum chemists to build more physically accurate XC-functionals and basis sets. As chemistry largely occurs in solution, the future will increasingly focus on solvated species. Consequently, we are also initiating an EMS study of the electronic wavefunctions of solvated species with our recently developed "clusters" EMS spectrometer. This will provide the first data on the electronic wavefunctions involved in inter-molecular interactions.