Perspective: Nonadiabatic dynamics theory

Nonadiabatic dynamics--nuclear motion evolving on multiple potential energy surfaces--has captivated the interest of chemists for decades. Exciting advances in experimentation and theory have combined to greatly enhance our understanding of the rates and pathways of nonadiabatic chemical transformations. Nevertheless, there is a growing urgency for further development of theories that are practical and yet capable of reliable predictions, driven by fields such as solar energy, interstellar and atmospheric chemistry, photochemistry, vision, single molecule electronics, radiation damage, and many more. This Perspective examines the most significant theoretical and computational obstacles to achieving this goal,…

• NS
  National Science Foundation

  Award: CHE-0909730