accurate potential energy surfaces
potential energy surface
vibrational motion of the nuclei
Areas of expertise
Accurate potential energy surfaces and reaction dynamics
Molecules are not static objects. They are continuously in motion, vibrating and sometimes reacting from one chemical species to another. A knowledge of how the energy changes as the nuclei move (i.e. the potential energy surface) is crucial to the understanding the chemistry of these dynamical processes. If we are able to compute the potential energy surface, we can then simulate the vibrational motion of the nuclei, determine reaction pathways and predict reaction rates. In my group we develop and apply accurate and efficient methods for computing potential energy surfaces and simulating the motion of the nuclei.