Theoretical Descriptions of Correlated Electronic-Nuclear Dynamics in Condensed and Gas Phases

凝聚相和气相中相关电子-核动力学的理论描述

• 批准号: 0911559
• 负责人: Edwin Sibert
• 金额: $ 41.5万
• 依托单位: University of Wisconsin-Madison
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-08-01 至 2012-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0911559&HistoricalAwards=false
• 关键词: Theoretical; Descriptions; Correlated; Electronic; Nuclear

Edwin L. Sibert of the University of Wisconsin is supported by an award from the Theoretical and Computational Chemistry program to develop theoretical descriptions of correlated electronic-nuclear both in the gas and condensed phases. The PI and his research group are developing models for studying energy flow in molecular system for which coupling between electronic and nuclear degrees of freedom are especially significant, including the dynamics of open shell methoxy/ hydroxymethane species and proton tunneling dynamics of formic acid dimer in solution. They collaborate with spectroscopist Peter Chen and his group at Spelman College to help in the interpretation of complex spectra involving multiple potential interacting energy surfaces.Understanding the correlation between electronic and nuclear motion will help in the understanding of many systems ranging from enzyme function, photo-chemistry, materials and molecular electronics. The PI is involved in organizing a Gordon conference and a Telluride workshop to bring together scientists working in this important research area.

埃德温湖威斯康星州大学的Sibert获得了理论和计算化学项目的一项奖励，以发展气相和凝聚相中相关电子核的理论描述。PI和他的研究小组正在开发用于研究电子和核自由度之间耦合特别重要的分子系统中的能量流的模型，包括开壳甲氧基/羟基甲烷物种的动力学和甲酸二聚体在溶液中的质子隧道动力学。他们与Spelman学院的光谱学家Peter Chen及其团队合作，帮助解释涉及多个潜在相互作用能量表面的复杂光谱。了解电子和核运动之间的相关性将有助于了解酶功能，光化学，材料和分子电子学等许多系统。PI参与组织戈登会议和碲化物研讨会，汇集在这一重要研究领域工作的科学家。