Molecular Singlet-Triplet Gaps in Vacuo and in Condensed Phases

克里斯托弗·克莱默得到了理论和计算化学项目的资助，开始对真空和溶液中的单线态三重态分裂进行理论计算。计算将用标准的从头算方法和密度泛函方法进行。计算将与溶剂化模型相结合，以确定溶剂对能隙的影响。大部分的实验化学，以及几乎所有的生物化学，都是在溶液或凝聚态中进行的。大多数理论计算适用于不相互作用的气相分子。本项目涉及在理论的几个层次上增加现有的理论方法，用溶剂化模型来解决溶液中分子的性质。在这项工作中采取的方法包括在理论模型中近似溶剂。拟议的工作将发展和校准这些新方法对各种各样的化学和生物学的重要性分子。

Christopher Cramer is supported by a grant from the Theoretical and Computational chemistry program to begin theoretical calculations of singlet triplet splittings both in vacuo and in solution. The calculations will be performed with both standard ab-initio methods as well as Density Functional methods. The calculations will be combined with a solvation model in order to ascertain the effects of solvent on energy gaps. The bulk of experimental chemistry, and virtually all of biological chemistry, takes place in solution, or in condensed phases. Most theoretical calculations apply to molecules that are in the gas phase, and which do not interact. This project involves augmenting existing theoretical methods, at several levels of theory, with a solvation model in order to address the properties of molecules in solution. The approach taken in this work involves approximating the solvent, within the theoretical model. The proposed work will develop and calibrate these new methods on a wide variety of molecules of chemical and biological importance.