Computational Investigations of Intermolecular Interactions

Interactions between atoms and/or molecules are fundamental to many areas of chemistry, yet their theoretical description is a challenging task; their weak nature makes accuracy a key requirement, but poor scaling of accurate methods restricts them to small supermolecular systems. The first component of the proposed research is the development and numerical implementation of new theoretical methods for the description of intermolecular interactions. This will begin with a basis set superposition error-free Hartree-Fock method that includes an empirical dispersion correction, and as the project progresses it is anticipated that this will be expanded to correlated wavefunction-based methods and basis sets specifically tailored to intermolecular interactions. A second strand of the project is application of new and existing theoretical methods to intermolecular interactions. The choice of target system will be guided by topical chemical interest at that point of the project, but in the first instance this is will be small van der Waals clusters. Other possible target applications include self-assembly in supramolecular chemistry, aerosol formation, and the process of intercalation into nucleic acids.