The Born-Oppenheimer approximation, which states that electrons adjust instantatneously to the motion of the nuclei, is one of the foundational assumptions of molecular dynamics and chemical physics. In recent years, several experiments have demonstrated the importance of non-Born-Oppenheimer effets in a variety of systems. In this talk, I will give an introduction to non-Born-Oppenheimer dynamics and will describe the independent-electron surface hopping (IESH) algorithm that we have developed to simulate coupled electronic-nuclear dynamics near metal surfaces. I will also present our results for the theoretical simulation of vibrationally inelastic scattering of NO from Au(111). We are able to reproduce several key experimental results and have hypothesized a dynamical steering mechanism that governs vibrational relaxation of NO at the Au(111) surface.
Host: Jane Hinch