Molecular Singlet-Triplet Gaps in Vacuo and in Condensed Phases

克里斯托弗·克雷默得到了理论和计算化学计划的资助，开始在真空和溶液中对单重态三重态分裂进行理论计算。计算将用标准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。大部分实验化学，以及几乎所有的生物化学，都是在溶液中或在凝聚相中发生的。大多数理论计算都适用于气相中且不相互作用的分子。这个项目包括在几个理论层面上用溶剂化模型来扩充现有的理论方法，以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内近似溶剂。这项拟议的工作将在具有化学和生物重要性的各种分子上开发和校准这些新方法。

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.