화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.110, No.48, 13014-13021, 2006
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.