Theoretical studies of the vibritional behavior of large molecular systems in their condensed state
The way in which a molecule vibrates tells us about the different strengths of the bonds occurring between atoms, and thus reflects the way atoms are connected together to form a molecular system. In fact, the study of molecular vibrations is used routinely to provide a powerful tool for structural analysis in many areas of chemistry.
However, current theoretical models cannot describe the vibrations of molecules containing more than ten atoms accurately. Therefore, these models remain of limited use in describing day-to-day vibrational experiments, which often involve molecules containing a larger number of atoms.
In this project, I plan to develop the current theoretical models of molecular vibrations further in order to provide a practical solution that can describe large molecular systems accurately. I will then develop a new computer program that uses these new theoretical models to simulate the vibrations of molecular systems in condensed phase.