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.
