Computational Studies of the Rotational Structure of Atomic and Molecular Clusters with Weak Interactions

弱相互作用原子分子簇旋转结构的计算研究

• 批准号: 0202185
• 负责人: David Farrelly
• 金额: $ 29万
• 依托单位: Utah State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-05-15 至 2005-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0202185&HistoricalAwards=false
• 关键词: Computational; Studies; Rotational; Structure; Atomic

David Farrelly of Utah State University is supported by the Theoretical and Computational Chemistry Program to use diffusion Monte Carlo (DCM) methods to study the rotational structure of atomic and molecular clusters with weak interactions. The major project goal is to develop new computational approaches for examining large amplitude rotational dynamics of impurity molecules and cluster impurities in liquid helium nanodroplets, as in helium nanodroplet isolation spectroscopy. The new techniques will be generally applicable to rotational structure of assemblages of rigid top molecules in helium droplets or in the gas phase. Also, investigations will continue into ultrahigh molecular Rydberg states, with applications to zero electron-kinetic energy (ZEKE) spectroscopy. An important task in theoretical chemistry is the computation of properties of matter in unusual or extreme situations. It is often under such conditions that new and interesting properties come to light. Nanodroplets of superfluid liquid helium provide such an environment to explore molecules or small, weakly bound clusters of molecules inserted into them. Such droplets have been called the ultimate spectroscopic matrix, because of their very low temperatures and the weak influence they exert on the dopant molecules under study. These nanodroplets present significant opportunities to understand new properties of matter and fundamental solvent effects.

州立大学犹他州的大卫法雷利在理论和计算化学计划的支持下，使用扩散蒙特卡罗（DCM）方法研究具有弱相互作用的原子和分子团簇的旋转结构。 主要项目目标是开发新的计算方法，用于检查液氦纳米液滴中杂质分子和簇杂质的大振幅旋转动力学，如氦纳米液滴分离光谱学。 新技术将普遍适用于旋转结构的刚性顶部分子在氦液滴或在气相中的组装。 此外，研究将继续到双分子里德伯态，与零电子动能（ZEKE）光谱的应用。理论化学中的一项重要任务是计算物质在异常或极端情况下的性质。 通常在这种情况下，新的和有趣的特性就会出现。 超流液氦的纳米液滴提供了这样一个环境，以探索分子或插入其中的小的、弱结合的分子簇。 这种液滴被称为最终的光谱基质，因为它们的温度非常低，并且它们对所研究的掺杂剂分子的影响很弱。 这些纳米液滴为理解物质的新性质和基本溶剂效应提供了重要机会。