Quantum Dynamics in Clusters and at Surfaces

团簇和表面的量子动力学

• 批准号: 8907423
• 负责人: K. Birgitta Whaley
• 金额: $ 4.5万
• 依托单位: University of California-Berkeley
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1989
• 资助国家: 美国
• 起止时间: 1989-12-01 至 1991-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8907423&HistoricalAwards=false
• 关键词: Quantum; Dynamics; Clusters; Surfaces

In this project in the Theoretical and Computational Program of the Chemistry Division, Professor Whaley will study two highly significant and difficult problems. The study of liquid helium clusters is expected to provide important new insights regarding the possibility of superfluidity in condensed phases. The investigation of gas-surface interactions will lead to fundamental understanding of catalysis. The excited states and dynamics of quantum liquid clusters of He will be investigated with a quantum liquid drop model, combined with quantum Monte Carlo calculations. A new technique is proposed for quantum scattering from continua of coupled channels and will be applied to inelastic atomic and molecular scattering from solid surfaces and scattering from disordered surfaces.

在化学系理论和计算计划的这个项目中，Whaley教授将研究两个非常重要和困难的问题。对液氦团簇的研究有望对凝聚相中超流的可能性提供重要的新见解。对气体-表面相互作用的研究将有助于对催化的基本理解。利用量子液滴模型，结合量子蒙特卡罗计算，研究了He原子的激发态和动力学。提出了一种新的计算耦合通道连续体量子散射的方法，并将其应用于固体表面的非弹性原子、分子散射和无序表面的散射。