Fingerprints of delocalized transition states in quantum dynamics.
Reactions with delocalized transition states (plateau reactions) can be characterized statically by their energy profile along the reaction path, where they exhibit a broad, flat region instead of one or several well-defined saddle points on the potential energy surface. Employing our new, highly flexible quantum dynamics code to perform two-dimensional and effective four-dimensional quantum wave packet propagations on ab initio based model potentials, we show that plateau reactions can also be discerned from the other standard reaction types by their dynamics.
von Horsten
Hermann Frank
HF
Institut für Physikalische Chemie, Christian-Albrechts-Universität, Olshausenstrasse 40, 24098 Kiel, Germany.
Rauhut
Guntram
G
Hartke
Bernd
B