Chemical Dynamics in Condensed Phases and at Surfaces

凝聚相和表面的化学动力学

• 批准号: 0615882
• 负责人: John Tully
• 金额: $ 45万
• 依托单位: Yale University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-08-01 至 2009-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0615882&HistoricalAwards=false
• 关键词: Chemical; Dynamics; Condensed; Phases; Surfaces

John Tully of Yale University is supported by an award from the Theoretical and Computational Chemistry program for research to develop theoretical and computational methodologies for chemical dynamics in condensed phases and at surfaces. An ab initio approach based on constrained density functional theory is being developed for computing the electronic interactions that govern electron transfer rates. In addition, two new approaches are being explored for introducing quantum mechanical effects into simulations of atomic motions. The first is an outgrowth of Tully's configurational extension of the de Broglie-Bohm formulation of quantum mechanics; the second is a multiple-state generalization of the ring polymer molecular dynamics approach. The Tully group is applying these new techniques to the study of vibrational energy flow at surfaces, with emphasis on adsorbed hydrogen on silicon.

耶鲁大学的John Tully获得了理论和计算化学计划的奖项，用于研究凝聚相和表面化学动力学的理论和计算方法。一个从头算方法的基础上约束密度泛函理论正在开发计算电子相互作用，支配电子转移速率。此外，正在探索两种新的方法，将量子力学效应引入原子运动的模拟。第一个是塔利的德布罗意-玻姆公式的量子力学的构型扩展的产物;第二个是环聚合物分子动力学方法的多状态概括。Tully小组正在将这些新技术应用于表面振动能流的研究，重点是硅上吸附的氢。