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.

威斯康星大学的埃德温·L·西伯特 (Edwin L. Sibert) 获得理论和计算化学项目奖项的支持，致力于开发气相和凝聚态相关电子-核的理论描述。首席研究员和他的研究小组正在开发模型来研究分子系统中的能量流，其中电子和核自由度之间的耦合尤其重要，包括开壳甲氧基/羟基甲烷物种的动力学和溶液中甲酸二聚体的质子隧道动力学。他们与斯佩尔曼学院的光谱学家 Peter Chen 和他的团队合作，帮助解释涉及多个潜在相互作用的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理解许多系统，包括酶功能、光化学、材料和分子电子学。 PI 参与组织戈登会议和特柳赖德研讨会，将这一重要研究领域的科学家聚集在一起。