Nonadiabatic Chemical Reaction Triggered by Electron Photodetachment: An ab initio Quantum Dynamical Study
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)
DOI:10.1103/PhysRevLett.93.048301
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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)