Nonadiabatic Chemical Reaction Triggered by Electron Photodetachment: An ab initio Quantum Dynamical Study

Ground and excited state potential energy surfaces of the Cl-NH3 complex

Shai Ronen, Dana Nachtigallová, Burkhard Schmidt, and Pavel Jungwirth

Dynamics following electron photodetachment in a complex of a chloride anion with ammonia is explored by a combination of electronic structure and quantum dynamical methods. This system serves as a prototype for investigating a hithertho unexplored class of chemical reactions - non-adiabatic proton transfer triggered by a detachment of an electron. All the reactive and non-reactive channels of this process are characterized and the respective quantum yields are presented.

Phys. Rev. Lett. 93 (4), 048301 (2004)

Movies available

For animated graphics of prototypical quantum dynamical simulations, see the corresponding demonstration examples of our WavePacket software package.

For another visualization, see here (courtesy by Konrad von Volkmann)