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

通过电子动量谱探测分子间和分子内相互作用。

• 批准号: DP0450863
• 负责人: Prof Michael Brunger
• 金额: $ 21.94万
• 依托单位: Flinders University
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2004
• 资助国家: 澳大利亚
• 起止时间: 2004-01-01 至 2007-12-31
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP0450863
• 关键词: Inter; Intra; molecular; interactions; probed

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.

高分辨率电子动量光谱（EMS）将用于研究复杂有机物质中的键合（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组和交换相关 (XC) 泛函，从而有可能使量子化学家能够构建更物理上精确的 XC 泛函和基组。由于化学主要发生在溶液中，未来将越来越关注溶剂化物质。 因此，我们还开始使用我们最近开发的“团簇”EMS 光谱仪对溶剂化物质的电子波函数进行 EMS 研究。 这将提供有关分子间相互作用的电子波函数的第一个数据。