Structure and Dynamics of Variable-Spin Organic and Inorganic Systems

明尼苏达大学的Christopher Cramer在理论和计算化学项目的支持下，为有机和无机系统开发了新的理论方法，这些系统以跨越相对狭窄的能量范围的多个电子状态为特征。发展将集中在几个领域，包括广义波恩平衡和非平衡溶剂化模型，扩展现有的连续体溶剂化模型到新的原子和新的功能，以及发展新的正交化密度泛函理论方案来处理低洼激发态。这些模型将与现有的方法结合应用，以特别感兴趣的化学物质为目标，包括对芳基氮离子、膦烯、芳炔、二氧二铜化合物和茂金属的应用。许多理论计算只适用于气相分子，而不适用于更常见的实验条件下的凝聚态分子。这项研究将提高对溶液中复杂分子反应的理解，并应用于化学和生物学的各种有用问题。

Christopher Cramer of the University of Minnesota is supported by the Theoretical and Computational Chemistry Program to develop new theoretical methods for organic and inorganic systems characterized by multiple electronic states spanning relatively narrow energy ranges. Development will focus on several areas, including generalized-Born equilibrium and non-equilibrium solvation models, the extension of existing continuum solvation models to new atoms and new functionalities, and the development of new orthogonalized density functional theory schemes for treating low-lying excited states. These models will be applied in conjunction with existing methodologies to target chemistries of particular interest, including applications to arylnitrenium ions, phosphinidenes, arynes, dioxodicopper compounds, and metallocenes. Many theoretical calculations apply only to molecules in the gas phase, rather than the more common experimental conditions of molecules in the condensed phase. This research will improve the understanding of complex molecular reactions in solution, with applications to a variety of useful problems important to chemistry and biology.