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

威斯康星大学的埃德温·l·西伯特（Edwin L. Sibert）获得了理论与计算化学项目的奖励，他对气相和凝聚相的相关电子-核进行了理论描述。PI和他的研究小组正在开发研究分子系统中电子和核自由度耦合特别重要的能量流的模型，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。他们与斯佩尔曼学院的光谱学家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关系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参与组织了戈登会议和特柳赖德研讨会，将在这一重要研究领域工作的科学家聚集在一起。

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.