Exploring potential energy surfaces

Abstract Quantum mechanics is central to our understanding of chemistry both qualitatively and quantitatively. Modern electronic structure calculations can yield energies and structures of small to medium size molecules to chemical accuracy, thereby providing a computational model for chemistry. A potential energy surface describes the energy of a molecule as a function of its geometric parameters. The features of potential energy surfaces provide the connections between quantum mechanics and the traditional chemical concepts such as structure, bonding and reactivity. This brief perspective presents an overview of tools for exploring potential energy surfaces such as optimizing equilibrium geometries, finding transition states, following reaction paths and simulating molecular dynamics.