Studies of intermolecular interactions

分子间相互作用的研究

• 批准号: 184077-2006
• 负责人: Jäger, Wolfgang
• 金额: $ 7.39万
• 依托单位: University of Alberta
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2006
• 资助国家: 加拿大
• 起止时间: 2006-01-01 至 2007-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=336254
• 关键词: Studies; intermolecular; interactions

Intermolecular interactions are of importance in many areas, including processes such as condensation and evaporation, properties of condensed phase matter, biological processes such as protein folding and molecular recognition, and self assembly. This proposal describes study of intermolecular interactions by the characterization of molecular aggregates, from small complexes that contain a few molecules to large nano-clusters that consist of several thousand atoms, using state-of-the-art high resolution spectroscopic techniques. The two major innovative thrusts are: a) to use cluster spectroscopy to explore the bridge between the microscopic, molecular world and the bulk phase and b) to apply helium nanodroplet isolation spectroscopy to the study of novel chemical species. Rotational spectra of helium atoms and hydrogen molecules containing clusters in the intermediate size regime will be studied using our microwave Fourier transform spectrometer. The resulting spectroscopic parameters will be used to follow the evolution of a bulk property, namely superfluidity, from the molecular, microscopic regime. These studies will be complemented by high level ab initio calculations of He - molecule and H2 - molecule dimers and subsequent bound state calculations. The theoretical results on the dimers will provide an important starting point for the experimental investigations of the larger clusters. We will use our newly constructed helium nanodroplet spectrometer to investigate species embedded in helium droplets that contain several thousand helium atoms. These spectroscopic studies in the infrared, Terahertz, and microwave regions will contribute to our understanding of the dopant - helium droplet interaction and also of the interesting properties of the helium droplets themselves.

分子间相互作用在许多领域都很重要，包括凝聚和蒸发等过程，凝聚相物质的性质，蛋白质折叠和分子识别等生物过程，以及自组装。这一建议描述了通过使用最先进的高分辨率光谱技术对分子聚集体进行表征来研究分子间相互作用，从包含几个分子的小复合体到由数千个原子组成的大纳米团簇。两个主要的创新进展是：a)使用原子簇光谱探索微观、分子世界和体相之间的桥梁；b)将氦纳米液滴隔离光谱应用于新的化学物种的研究。我们将使用我们的微波傅里叶变换光谱仪研究氦原子和含有中等尺寸团簇的氢分子的转动光谱。由此得到的光谱参数将被用来跟踪分子微观区域的整体性质的演变，即超流性。这些研究将得到氦分子和氢分子二聚体的高水平从头计算以及随后的束缚态计算的补充。关于二聚体的理论结果将为更大团簇的实验研究提供一个重要的起点。我们将使用我们新建造的氦纳米液滴光谱仪来研究嵌入在包含数千个氦原子的氦液滴中的物种。这些在红外、太赫兹和微波区域的光谱研究将有助于我们理解掺杂剂-氦液滴的相互作用，以及氦液滴本身的有趣性质。