Kooperatives multidimensionales Tunneln in Protontransfer-Reaktionen

• Antragsteller: Professor Dr. Jörn Manz
• Fachliche Zuordnung: Theoretische Chemie: Elektronenstruktur, Dynamik, Simulation
• Förderung: Förderung von 2001 bis 2005
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 5313846

Single and double proton transfer reactions in polyatomic molecules shall be studied based on a full-dimensional description which combines a quantum chemically determined Reaction Surface Hamiltonian with quantum and semiclassical approaches for dynamics simulations. Methodologically, the question of applicability of classically-based tunneling methods will be addressed in detail. Conceptually, the role of heavy atom motions of the molecular scaffold for multidimensional proton transfer in the tunneling regime will be investigated. This includes the identification of promoting and accepting modes for the proton transfer reactions studied. A further aspect is to investigate cooperative effects in multidimensional tunneling as they can occur in double (or multiple) proton transfer reactions.

• DFG-Verfahren: Sachbeihilfen
• Internationaler Bezug: Japan
• Beteiligte Personen: Professor Dr. Oliver Kühn; Professor Dr. Hiroshi Sekiya; Professor Dr. Kazuo Takatsuka; Dr. Hiroshi Ushiyama