Molecular Theory and Simulation of Vibrational and Electronic Relaxation and Spectra in Liquid Solution

液体溶液中振动和电子弛豫及光谱的分子理论与模拟

• 批准号: 1111495
• 负责人: Eitan Geva
• 金额: $ 44万
• 依托单位: Regents of the University of Michigan - Ann Arbor
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-07-15 至 2015-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1111495&HistoricalAwards=false
• 关键词: Molecular; Theory; Simulation; Vibrational; Electronic

Eitan Geva of the University of Michigan is supported by an award from the Chemical Theory, Models and Computational Methods program to carry out research on the development of theoretical and computational tools that would provide an atomistically detailed description of a wide range of nonequilibrium electronic, vibrational and conformational processes and their spectroscopic signature. This study involves method development in the context of recent experimental measurements of vibrational energy relaxation rates of polar and ionic species in polar and protic solvents, multidimensional infrared spectra of the hydroxyl stretch in alcohols and of the carbonyl stretch in metal-carbonyl complexes and solvent effects on isomerization rates in liquid solution. These studies also involve collaborations with experimentalists and theorists who are colleagues in Geva's department. Vibrational and electronic relaxation is inherent to nearly all processes that are important in chemistry, including many that have relevance to biological systems. Nonlinear optical spectroscopic techniques are powerful probes of the structure and dynamics of complex systems. Theoretical methods, such as those developed by the PI and his research group, are indispensible for interpreting these spectra. The work is having a broader impact through the training of students at all levels, curriculum development and the dissemination of computer codes.

密歇根大学的Eitan Geva得到了化学理论，模型和计算方法计划的支持，以开展理论和计算工具开发的研究，这些工具将提供广泛的非平衡电子，振动和构象过程及其光谱特征的原子详细描述。本研究涉及的方法开发的背景下，最近的实验测量的振动能量弛豫率的极性和离子物种在极性和质子溶剂，多维红外光谱的羟基拉伸醇和羰基拉伸金属-羰基络合物和溶剂对异构化率在液体溶液中的影响。这些研究还涉及与Geva部门的实验学家和理论家的合作。振动和电子弛豫是化学中几乎所有重要过程所固有的，包括许多与生物系统相关的过程。 非线性光学光谱技术是研究复杂体系结构和动力学的有力工具。理论方法，如PI和他的研究小组开发的方法，是解释这些光谱不可或缺的。通过培训各级学生、编制课程和传播计算机代码，这项工作正在产生更广泛的影响。