Fingerprints of delocalized transition states in quantum dynamics.
J Phys Chem A
; 110(48): 13014-21, 2006 Dec 07.
Article
in En
| MEDLINE
| ID: mdl-17134161
ABSTRACT
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.
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Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
J Phys Chem A
Journal subject:
QUIMICA
Year:
2006
Document type:
Article
Affiliation country:
Germany